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

C30H35N5O3 — CID 68574267

IUPACN-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide
SMILESCOCC1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C30H35N5O3/c1-38-18-26-22-14-17-35(27(22)21-6-2-4-8-24(21)33-26)30(37)23-7-3-5-9-25(23)34-29(36)20-12-10-19(11-13-20)28-31-15-16-32-28/h2,4,6,8,10-13,15-16,22-23,25-27,33H,3,5,7,9,14,17-18H2,1H3,(H,31,32)(H,34,36)/t22-,23+,25-,26?,27+/m1/s1
InChIKeyZLHOMSKRRPRXOD-LLTHPLMFSA-N
MW513.64 g/mol
LogP4.40
Rot. Bonds6

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

N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide (PubChem CID 68574267) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide
PubChem CID68574267
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC NameN-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide
SMILESCOCC1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C30H35N5O3/c1-38-18-26-22-14-17-35(27(22)21-6-2-4-8-24(21)33-26)30(37)23-7-3-5-9-25(23)34-29(36)20-12-10-19(11-13-20)28-31-15-16-32-28/h2,4,6,8,10-13,15-16,22-23,25-27,33H,3,5,7,9,14,17-18H2,1H3,(H,31,32)(H,34,36)/t22-,23+,25-,26?,27+/m1/s1
InChIKeyZLHOMSKRRPRXOD-LLTHPLMFSA-N
XLogP4.40
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide?
The IUPAC name of N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide (CID 68574267) is N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide is COCC1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide?
The InChIKey is ZLHOMSKRRPRXOD-LLTHPLMFSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-38-18-26-22-14-17-35(27(22)21-6-2-4-8-24(21)33-26)30(37)23-7-3-5-9-25(23)34-29(36)20-12-10-19(11-13-20)28-31-15-16-32-28/h2,4,6,8,10-13,15-16,22-23,25-27,33H,3,5,7,9,14,17-18H2,1H3,(H,31,32)(H,34,36)/t22-,23+,25-,26?,27+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide?
N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide has a molecular weight of 513.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 68574267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).