[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium

C47H65F2N11O6+2 — CID 154690532

IUPAC[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1CN(C(C)=O)CCC1NC1CCN(CCN3CCOC(CNc4cccc(C(=O)[N+](=O)C5CCC(=O)NC5=O)c4C)C3)CC1)CCC2
InChIInChI=1S/C47H63F2N11O6/c1-29-35(47(64)60(65)41-9-10-43(62)55-46(41)63)7-4-8-39(29)53-26-34-27-57(20-21-66-34)19-18-56-15-11-33(12-16-56)54-40-13-17-58(30(2)61)28-38(40)45(51)59-14-5-6-31-22-36(32(24-50)25-52-3)37(44(48)49)23-42(31)59/h4,7-8,22-25,33-34,38,40-41,44,51,53-54H,5-6,9-21,26-28H2,1-3H3,(H2-,50,52,55,62,63)/p+2
InChIKeyXIYZMQUPEYSYOS-UHFFFAOYSA-P
MW918.10 g/mol
LogP2.71
Rot. Bonds14

About [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium

[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium (PubChem CID 154690532) has the molecular formula C47H65F2N11O6+2 and a molecular weight of 918.10 g/mol. Its IUPAC name is [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium.

Molecular Properties

Compound Name[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium
PubChem CID154690532
Molecular FormulaC47H65F2N11O6+2
Molecular Weight918.10 g/mol
Exact Mass917.51
IUPAC Name[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1CN(C(C)=O)CCC1NC1CCN(CCN3CCOC(CNc4cccc(C(=O)[N+](=O)C5CCC(=O)NC5=O)c4C)C3)CC1)CCC2
InChIInChI=1S/C47H63F2N11O6/c1-29-35(47(64)60(65)41-9-10-43(62)55-46(41)63)7-4-8-39(29)53-26-34-27-57(20-21-66-34)19-18-56-15-11-33(12-16-56)54-40-13-17-58(30(2)61)28-38(40)45(51)59-14-5-6-31-22-36(32(24-50)25-52-3)37(44(48)49)23-42(31)59/h4,7-8,22-25,33-34,38,40-41,44,51,53-54H,5-6,9-21,26-28H2,1-3H3,(H2-,50,52,55,62,63)/p+2
InChIKeyXIYZMQUPEYSYOS-UHFFFAOYSA-P
XLogP2.71
TPSA210.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.10
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690073
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,7-naphthyridin-2-one
CID 162753638
N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoro-2-methylaniline
CID 79166538
2-[(4-ethylmorpholin-2-yl)methylamino]-4-methylbenzoic acid
CID 114400372
4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155764616
N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157303165
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]morpholin-2-yl]ethyl N-methylcarbamate
CID 138694836
N-[(4-acetylmorpholin-2-yl)methyl]-2-morpholin-4-ylbenzamide
CID 131932759
2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 176983031
1-[4-[(4-ethylmorpholin-2-yl)methylamino]piperidin-1-yl]ethanone
CID 115616612
1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4062174
CID 177343972
CID 177343972

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium?
The IUPAC name of [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium (CID 154690532) is [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium.
What is the SMILES notation for [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium?
The canonical SMILES for [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1CN(C(C)=O)CCC1NC1CCN(CCN3CCOC(CNc4cccc(C(=O)[N+](=O)C5CCC(=O)NC5=O)c4C)C3)CC1)CCC2.
What is the InChIKey of [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium?
The InChIKey is XIYZMQUPEYSYOS-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H63F2N11O6/c1-29-35(47(64)60(65)41-9-10-43(62)55-46(41)63)7-4-8-39(29)53-26-34-27-57(20-21-66-34)19-18-56-15-11-33(12-16-56)54-40-13-17-58(30(2)61)28-38(40)45(51)59-14-5-6-31-22-36(32(24-50)25-52-3)37(44(48)49)23-42(31)59/h4,7-8,22-25,33-34,38,40-41,44,51,53-54H,5-6,9-21,26-28H2,1-3H3,(H2-,50,52,55,62,63)/p+2.
What are the key properties of [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium?
[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium has a molecular weight of 918.10 g/mol, XLogP of 2.71, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium is sourced from PubChem (CID 154690532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).