(1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

C29H34N6O5 — CID 166936908

About (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

(1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 166936908) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• PubChem CID: 166936908
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)c3ncc[nH]3)cc12
• InChI: InChI=1S/C29H34N6O5/c1-40-23-8-4-7-20-19(23)14-22(33-20)29(39)35-15-17-5-2-3-6-18(17)24(35)28(38)34-21(13-16-9-10-32-27(16)37)25(36)26-30-11-12-31-26/h4,7-8,11-12,14,16-18,21,24,33H,2-3,5-6,9-10,13,15H2,1H3,(H,30,31)(H,32,37)(H,34,38)/t16-,17-,18-,21?,24-/m0/s1
• InChIKey: VDYQJQBOLCXTGO-CWWBSTIPSA-N
• XLogP: 2.42
• TPSA: 149.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The IUPAC name of (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 166936908) is (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

What is the SMILES notation for (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The canonical SMILES for (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)c3ncc[nH]3)cc12.

What is the InChIKey of (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The InChIKey is VDYQJQBOLCXTGO-CWWBSTIPSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-40-23-8-4-7-20-19(23)14-22(33-20)29(39)35-15-17-5-2-3-6-18(17)24(35)28(38)34-21(13-16-9-10-32-27(16)37)25(36)26-30-11-12-31-26/h4,7-8,11-12,14,16-18,21,24,33H,2-3,5-6,9-10,13,15H2,1H3,(H,30,31)(H,32,37)(H,34,38)/t16-,17-,18-,21?,24-/m0/s1.

What are the key properties of (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

(1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,7aS)-N-[1-(1H-imidazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 166936908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).