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

C33H37N3O3 — CID 68575617

IUPACN-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@@H](COCc3ccccc3)Nc3ccccc3[C@@H]21)c1ccccc1
InChIInChI=1S/C33H37N3O3/c37-32(24-13-5-2-6-14-24)35-29-18-10-8-16-27(29)33(38)36-20-19-26-30(22-39-21-23-11-3-1-4-12-23)34-28-17-9-7-15-25(28)31(26)36/h1-7,9,11-15,17,26-27,29-31,34H,8,10,16,18-22H2,(H,35,37)/t26-,27+,29-,30-,31+/m1/s1
InChIKeyUZSVNNWKYBKUIV-LHPPWQBVSA-N
MW523.68 g/mol
LogP5.58
Rot. Bonds7

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

N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 68575617) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
PubChem CID68575617
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC NameN-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@@H](COCc3ccccc3)Nc3ccccc3[C@@H]21)c1ccccc1
InChIInChI=1S/C33H37N3O3/c37-32(24-13-5-2-6-14-24)35-29-18-10-8-16-27(29)33(38)36-20-19-26-30(22-39-21-23-11-3-1-4-12-23)34-28-17-9-7-15-25(28)31(26)36/h1-7,9,11-15,17,26-27,29-31,34H,8,10,16,18-22H2,(H,35,37)/t26-,27+,29-,30-,31+/m1/s1
InChIKeyUZSVNNWKYBKUIV-LHPPWQBVSA-N
XLogP5.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 68575617) is N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-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-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@@H](COCc3ccccc3)Nc3ccccc3[C@@H]21)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is UZSVNNWKYBKUIV-LHPPWQBVSA-N. The full InChI is InChI=1S/C33H37N3O3/c37-32(24-13-5-2-6-14-24)35-29-18-10-8-16-27(29)33(38)36-20-19-26-30(22-39-21-23-11-3-1-4-12-23)34-28-17-9-7-15-25(28)31(26)36/h1-7,9,11-15,17,26-27,29-31,34H,8,10,16,18-22H2,(H,35,37)/t26-,27+,29-,30-,31+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 523.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 68575617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).