5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C41H48ClN5O7 — CID 166554234

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166554234) has the molecular formula C41H48ClN5O7 and a molecular weight of 758.32 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 166554234
• Molecular Formula: C41H48ClN5O7
• Molecular Weight: 758.32 g/mol
• Exact Mass: 757.32
• IUPAC Name: 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CNC(=O)[C@H](NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C41H48ClN5O7/c1-24(2)54-35-14-11-27(15-36(35)52-5)41(51)47-20-29-19-46(37(48)16-28-18-44-34-17-30(42)12-13-31(28)34)22-33(32(29)21-47)39(49)45-38(40(50)43-4)25(3)53-23-26-9-7-6-8-10-26/h6-15,17-18,24-25,29,32-33,38,44H,16,19-23H2,1-5H3,(H,43,50)(H,45,49)/t25-,29?,32?,33?,38-/m1/s1
• InChIKey: PFVXPRUSGOPRTB-BBZQQPCUSA-N
• XLogP: 4.84
• TPSA: 142.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.32
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166554234) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@H](NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21)[C@@H](C)OCc1ccccc1.

What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The InChIKey is PFVXPRUSGOPRTB-BBZQQPCUSA-N. The full InChI is InChI=1S/C41H48ClN5O7/c1-24(2)54-35-14-11-27(15-36(35)52-5)41(51)47-20-29-19-46(37(48)16-28-18-44-34-17-30(42)12-13-31(28)34)22-33(32(29)21-47)39(49)45-38(40(50)43-4)25(3)53-23-26-9-7-6-8-10-26/h6-15,17-18,24-25,29,32-33,38,44H,16,19-23H2,1-5H3,(H,43,50)(H,45,49)/t25-,29?,32?,33?,38-/m1/s1.

What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 758.32 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166554234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).