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

C40H48N6O6 — CID 166554097

About 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(quinoxaline-6-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-(quinoxaline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (PubChem CID 166554097) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(quinoxaline-6-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-(quinoxaline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
• PubChem CID: 166554097
• Molecular Formula: C40H48N6O6
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.36
• IUPAC Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(quinoxaline-6-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)c2ccc3nccnc3c2)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C31H36N6O6.C9H12/c1-18(2)43-26-8-6-20(12-27(26)42-4)31(41)36-14-21-15-37(17-23(22(21)16-36)29(39)35-13-28(38)32-3)30(40)19-5-7-24-25(11-19)34-10-9-33-24;1-2-6-9-7-4-3-5-8-9/h5-12,18,21-23H,13-17H2,1-4H3,(H,32,38)(H,35,39);3-5,7-8H,2,6H2,1H3
• InChIKey: OPVYOHOIMKSAAZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(quinoxaline-6-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-(quinoxaline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (CID 166554097) is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(quinoxaline-6-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-(quinoxaline-6-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-(quinoxaline-6-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)c2ccc3nccnc3c2)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-(quinoxaline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The InChIKey is OPVYOHOIMKSAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6.C9H12/c1-18(2)43-26-8-6-20(12-27(26)42-4)31(41)36-14-21-15-37(17-23(22(21)16-36)29(39)35-13-28(38)32-3)30(40)19-5-7-24-25(11-19)34-10-9-33-24;1-2-6-9-7-4-3-5-8-9/h5-12,18,21-23H,13-17H2,1-4H3,(H,32,38)(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-(quinoxaline-6-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-(quinoxaline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene has a molecular weight of 708.86 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(quinoxaline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is sourced from PubChem (CID 166554097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).