N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

C36H39N5O3 — CID 68574279

IUPACN-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESCOc1ccc(Cn2ccnc2C2Nc3ccccc3C3C2CCN3C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C36H39N5O3/c1-44-26-17-15-24(16-18-26)23-40-22-20-37-34(40)32-29-19-21-41(33(29)27-11-5-7-13-30(27)38-32)36(43)28-12-6-8-14-31(28)39-35(42)25-9-3-2-4-10-25/h2-5,7,9-11,13,15-18,20,22,28-29,31-33,38H,6,8,12,14,19,21,23H2,1H3,(H,39,42)/t28-,29?,31+,32?,33?/m0/s1
InChIKeyICLITDDSHZESGC-ITQDOPFWSA-N
MW589.74 g/mol
LogP5.99
Rot. Bonds7

About N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 68574279) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
PubChem CID68574279
Molecular FormulaC36H39N5O3
Molecular Weight589.74 g/mol
Exact Mass589.31
IUPAC NameN-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESCOc1ccc(Cn2ccnc2C2Nc3ccccc3C3C2CCN3C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C36H39N5O3/c1-44-26-17-15-24(16-18-26)23-40-22-20-37-34(40)32-29-19-21-41(33(29)27-11-5-7-13-30(27)38-32)36(43)28-12-6-8-14-31(28)39-35(42)25-9-3-2-4-10-25/h2-5,7,9-11,13,15-18,20,22,28-29,31-33,38H,6,8,12,14,19,21,23H2,1H3,(H,39,42)/t28-,29?,31+,32?,33?/m0/s1
InChIKeyICLITDDSHZESGC-ITQDOPFWSA-N
XLogP5.99
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide with MolForge

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Related Compounds

2-[5-(3-Benzyl-2-methyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11295833
13-(3-Imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
CID 46842282
6-[Imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255407
2-(2-Fluorophenyl)-7-methoxy-3-[1-[3-(2-phenylimidazol-1-yl)propyl]piperidin-4-yl]-1,2-dihydroquinazolin-4-one
CID 137638770
2-(2-Fluorophenyl)-3-[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-1,2-dihydroquinazolin-4-one
CID 137649798
2-(2-Fluorophenyl)-6-methoxy-3-[1-[3-(2-phenylimidazol-1-yl)propyl]piperidin-4-yl]-1,2-dihydroquinazolin-4-one
CID 137650405
N-[3-(1H-Imidazol-1-yl)propyl]-2-(4-methoxybenzamido)benzamide
CID 2883729
4-(2-Fluorophenyl)-12-(4-methoxybenzoyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 44364725
(R)-N-((4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)(1H-indol-3-yl)methyl)benzamide
CID 44445619
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-1-carboxamide
CID 122178615
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide
CID 122178616
6-Fluoro-2-(2-fluorophenyl)-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]-1,2-dihydroquinazolin-4-one
CID 137640450

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 68574279) is N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is COc1ccc(Cn2ccnc2C2Nc3ccccc3C3C2CCN3C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is ICLITDDSHZESGC-ITQDOPFWSA-N. The full InChI is InChI=1S/C36H39N5O3/c1-44-26-17-15-24(16-18-26)23-40-22-20-37-34(40)32-29-19-21-41(33(29)27-11-5-7-13-30(27)38-32)36(43)28-12-6-8-14-31(28)39-35(42)25-9-3-2-4-10-25/h2-5,7,9-11,13,15-18,20,22,28-29,31-33,38H,6,8,12,14,19,21,23H2,1H3,(H,39,42)/t28-,29?,31+,32?,33?/m0/s1.
What are the key properties of N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 589.74 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 68574279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).