1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide

C121H160N26O10 — CID 146856570

IUPAC1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CC)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)C(N)=O
InChIInChI=1S/C121H160N26O10/c1-7-13-48-96-138-106-111(82-38-18-23-43-87(82)133-116(106)122)143(96)68-33-28-63-128-101(152)58-53-77(12-6)92(148)73-78(54-59-102(153)129-64-29-34-69-144-97(49-14-8-2)139-107-112(144)83-39-19-24-44-88(83)134-117(107)123)93(149)74-79(55-60-103(154)130-65-30-35-70-145-98(50-15-9-3)140-108-113(145)84-40-20-25-45-89(84)135-118(108)124)94(150)75-80(56-61-104(155)131-66-31-36-71-146-99(51-16-10-4)141-109-114(146)85-41-21-26-46-90(85)136-119(109)125)95(151)76-81(121(127)157)57-62-105(156)132-67-32-37-72-147-100(52-17-11-5)142-110-115(147)86-42-22-27-47-91(86)137-120(110)126/h18-27,38-47,77-81H,7-17,28-37,48-76H2,1-6H3,(H2,122,133)(H2,123,134)(H2,124,135)(H2,125,136)(H2,126,137)(H2,127,157)(H,128,152)(H,129,153)(H,130,154)(H,131,155)(H,132,156)
InChIKeySJSFFHDGXAQLJC-UHFFFAOYSA-N
MW2138.78 g/mol
LogP18.80
Rot. Bonds69

About 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide

1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide (PubChem CID 146856570) has the molecular formula C121H160N26O10 and a molecular weight of 2138.78 g/mol. Its IUPAC name is 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide.

Molecular Properties

Compound Name1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
PubChem CID146856570
Molecular FormulaC121H160N26O10
Molecular Weight2138.78 g/mol
Exact Mass2137.28
IUPAC Name1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CC)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)C(N)=O
InChIInChI=1S/C121H160N26O10/c1-7-13-48-96-138-106-111(82-38-18-23-43-87(82)133-116(106)122)143(96)68-33-28-63-128-101(152)58-53-77(12-6)92(148)73-78(54-59-102(153)129-64-29-34-69-144-97(49-14-8-2)139-107-112(144)83-39-19-24-44-88(83)134-117(107)123)93(149)74-79(55-60-103(154)130-65-30-35-70-145-98(50-15-9-3)140-108-113(145)84-40-20-25-45-89(84)135-118(108)124)94(150)75-80(56-61-104(155)131-66-31-36-71-146-99(51-16-10-4)141-109-114(146)85-41-21-26-46-90(85)136-119(109)125)95(151)76-81(121(127)157)57-62-105(156)132-67-32-37-72-147-100(52-17-11-5)142-110-115(147)86-42-22-27-47-91(86)137-120(110)126/h18-27,38-47,77-81H,7-17,28-37,48-76H2,1-6H3,(H2,122,133)(H2,123,134)(H2,124,135)(H2,125,136)(H2,126,137)(H2,127,157)(H,128,152)(H,129,153)(H,130,154)(H,131,155)(H,132,156)
InChIKeySJSFFHDGXAQLJC-UHFFFAOYSA-N
XLogP18.80
TPSA540.52 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds69
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002138.78
LogP ≤ 518.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide with MolForge

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Related Compounds

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
CID 56954729
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
CID 56954730
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]dodecanediamide
CID 56954831
azetidin-2-yl-[2-(4-fluorophenyl)-3-[4-[[5-[2-(4-fluorophenyl)-3-[4-[[5-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]pyrrolidin-3-yl]methyl]anilino]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]pyrrolidin-3-yl]methyl]anilino]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 123274190
1-N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]-2-N-[(3S)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3-N-[(3R)-1-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]-2-[2-[[(3S)-1-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]propane-1,2,3-tricarboxamide
CID 156275174
1-ethyl-5-fluoro-N-(5-fluoro-3-pyridinyl)indole-3-carboxamide;1-(1-ethyl-5-fluoroindol-3-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone;1-(1-ethyl-5-fluoroindol-3-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone;1-ethyl-5-fluoro-N-[6-(trifluoromethyl)pyrimidin-4-yl]indole-3-carboxamide;5-fluoro-N-(5-fluoro-3-pyridinyl)-1-propan-2-ylindole-3-carboxamide;5-fluoro-1-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]indole-3-carboxamide
CID 157300408
4-[6-Fluoro-10-[4-(methylaminomethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;4-[6-fluoro-10-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;4-[6-fluoro-10-[4-(1,1,1-trifluoropropan-2-yl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;5-imidazo[1,2-a]pyridin-3-yl-4-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-1,2-dihydropyrrol-3-one
CID 157361200
3-[6-Fluoro-10-[4-(methylaminomethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[6-fluoro-10-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[6-fluoro-10-[4-(1,1,1-trifluoropropan-2-yl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;2-imidazo[1,2-a]pyridin-3-yl-3-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-2-en-1-one
CID 157477283
sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride
CID 158006293
[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinazoline-5,4'-pyrrolidine]-3'-yl]methanone;[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-4-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone;[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-3-methylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone;[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-phenylspiro[7,8-dihydro-6H-quinazoline-5,4'-pyrrolidine]-3'-yl]methanone;[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-spiro[6,7-dihydro-5H-quinoxaline-8,4'-pyrrolidine]-3'-yl]methanone;[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-4-(trifluoromethyl)spiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
CID 158649781
(7S,8aS)-2-[5-(3,3-difluorobutyl)-2-pyridinyl]-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(3-methylbenzimidazol-4-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-(1,2,3,4-tetrahydroquinoxalin-5-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 159988736
CID 160258857
CID 160258857

Frequently Asked Questions

What is the IUPAC name of 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?
The IUPAC name of 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide (CID 146856570) is 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide.
What is the SMILES notation for 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?
The canonical SMILES for 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)CC(=O)C(CC)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)C(N)=O.
What is the InChIKey of 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?
The InChIKey is SJSFFHDGXAQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H160N26O10/c1-7-13-48-96-138-106-111(82-38-18-23-43-87(82)133-116(106)122)143(96)68-33-28-63-128-101(152)58-53-77(12-6)92(148)73-78(54-59-102(153)129-64-29-34-69-144-97(49-14-8-2)139-107-112(144)83-39-19-24-44-88(83)134-117(107)123)93(149)74-79(55-60-103(154)130-65-30-35-70-145-98(50-15-9-3)140-108-113(145)84-40-20-25-45-89(84)135-118(108)124)94(150)75-80(56-61-104(155)131-66-31-36-71-146-99(51-16-10-4)141-109-114(146)85-41-21-26-46-90(85)136-119(109)125)95(151)76-81(121(127)157)57-62-105(156)132-67-32-37-72-147-100(52-17-11-5)142-110-115(147)86-42-22-27-47-91(86)137-120(110)126/h18-27,38-47,77-81H,7-17,28-37,48-76H2,1-6H3,(H2,122,133)(H2,123,134)(H2,124,135)(H2,125,136)(H2,126,137)(H2,127,157)(H,128,152)(H,129,153)(H,130,154)(H,131,155)(H,132,156).
What are the key properties of 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?
1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide has a molecular weight of 2138.78 g/mol, XLogP of 18.80, 69 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,17-N-bis[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6,9,12-tris[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropyl]-15-ethyl-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide is sourced from PubChem (CID 146856570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).