N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide

C63H65N11O5 — CID 153453253

IUPACN-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCCNC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C63H65N11O5/c1-2-3-27-55-71-59-60(48-22-9-12-25-51(48)70-61(59)64)73(55)35-15-14-33-65-56(76)28-16-34-66-62(54(75)37-45-39-68-50-24-11-8-21-47(45)50)72-63(79)52(36-44-38-67-49-23-10-7-20-46(44)49)69-57(77)31-32-58(78)74-40-43-19-5-4-17-41(43)29-30-42-18-6-13-26-53(42)74/h4-13,17-26,38-39,52,62,66-68H,2-3,14-16,27-28,31-37,40H2,1H3,(H2,64,70)(H,65,76)(H,69,77)(H,72,79)
InChIKeyJWGFDQOMXWLJOZ-UHFFFAOYSA-N
MW1056.29 g/mol
LogP8.45
Rot. Bonds24

About N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide

N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide (PubChem CID 153453253) has the molecular formula C63H65N11O5 and a molecular weight of 1056.29 g/mol. Its IUPAC name is N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide
PubChem CID153453253
Molecular FormulaC63H65N11O5
Molecular Weight1056.29 g/mol
Exact Mass1055.52
IUPAC NameN-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCCNC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C63H65N11O5/c1-2-3-27-55-71-59-60(48-22-9-12-25-51(48)70-61(59)64)73(55)35-15-14-33-65-56(76)28-16-34-66-62(54(75)37-45-39-68-50-24-11-8-21-47(45)50)72-63(79)52(36-44-38-67-49-23-10-7-20-46(44)49)69-57(77)31-32-58(78)74-40-43-19-5-4-17-41(43)29-30-42-18-6-13-26-53(42)74/h4-13,17-26,38-39,52,62,66-68H,2-3,14-16,27-28,31-37,40H2,1H3,(H2,64,70)(H,65,76)(H,69,77)(H,72,79)
InChIKeyJWGFDQOMXWLJOZ-UHFFFAOYSA-N
XLogP8.45
TPSA225.02 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.29
LogP ≤ 58.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide with MolForge

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Related Compounds

5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid
CID 177116750
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[2-[[2-[[2-[(10-aminocyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide
CID 167295850
N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide
CID 161423631
23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide
CID 153093061
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide
CID 155223008
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide
CID 154972256
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide
CID 145439399
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[2-[2-[2-[2-[3-[[4-(methylamino)-5-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 166571814
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide?
The IUPAC name of N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide (CID 153453253) is N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCCNC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide?
The InChIKey is JWGFDQOMXWLJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65N11O5/c1-2-3-27-55-71-59-60(48-22-9-12-25-51(48)70-61(59)64)73(55)35-15-14-33-65-56(76)28-16-34-66-62(54(75)37-45-39-68-50-24-11-8-21-47(45)50)72-63(79)52(36-44-38-67-49-23-10-7-20-46(44)49)69-57(77)31-32-58(78)74-40-43-19-5-4-17-41(43)29-30-42-18-6-13-26-53(42)74/h4-13,17-26,38-39,52,62,66-68H,2-3,14-16,27-28,31-37,40H2,1H3,(H2,64,70)(H,65,76)(H,69,77)(H,72,79).
What are the key properties of N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide?
N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide has a molecular weight of 1056.29 g/mol, XLogP of 8.45, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-2-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide is sourced from PubChem (CID 153453253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).