2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene

C41H51N5O6 — CID 166553792

About 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene

2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (PubChem CID 166553792) has the molecular formula C41H51N5O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
• PubChem CID: 166553792
• Molecular Formula: C41H51N5O6
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.38
• IUPAC Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
• SMILES: CCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)c2c[nH]c3c(C)cccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C32H39N5O6.C9H12/c1-18(2)43-26-10-9-20(11-27(26)42-5)31(40)36-14-21-15-37(17-25(24(21)16-36)30(39)35-13-28(38)33-4)32(41)23-12-34-29-19(3)7-6-8-22(23)29;1-2-6-9-7-4-3-5-8-9/h6-12,18,21,24-25,34H,13-17H2,1-5H3,(H,33,38)(H,35,39);3-5,7-8H,2,6H2,1H3
• InChIKey: NSKAPNAIXGLCEY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The IUPAC name of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (CID 166553792) is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene.

What is the SMILES notation for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The canonical SMILES for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is CCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)c2c[nH]c3c(C)cccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.

What is the InChIKey of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The InChIKey is NSKAPNAIXGLCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6.C9H12/c1-18(2)43-26-10-9-20(11-27(26)42-5)31(40)36-14-21-15-37(17-25(24(21)16-36)30(39)35-13-28(38)33-4)32(41)23-12-34-29-19(3)7-6-8-22(23)29;1-2-6-9-7-4-3-5-8-9/h6-12,18,21,24-25,34H,13-17H2,1-5H3,(H,33,38)(H,35,39);3-5,7-8H,2,6H2,1H3.

What are the key properties of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene has a molecular weight of 709.89 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(7-methyl-1H-indole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is sourced from PubChem (CID 166553792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).