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

C28H37N5O6 — CID 166553836

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

2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166553836) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 166553836
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CNC(=O)CNC(=O)C1CN(C(=O)c2ccn(C)c2)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C28H37N5O6/c1-17(2)39-23-7-6-18(10-24(23)38-5)27(36)32-13-20-14-33(28(37)19-8-9-31(4)12-19)16-22(21(20)15-32)26(35)30-11-25(34)29-3/h6-10,12,17,20-22H,11,13-16H2,1-5H3,(H,29,34)(H,30,35)
• InChIKey: UPKMLWDQFZTWMQ-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166553836) is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

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

The canonical SMILES for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)CNC(=O)C1CN(C(=O)c2ccn(C)c2)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-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The InChIKey is UPKMLWDQFZTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-17(2)39-23-7-6-18(10-24(23)38-5)27(36)32-13-20-14-33(28(37)19-8-9-31(4)12-19)16-22(21(20)15-32)26(35)30-11-25(34)29-3/h6-10,12,17,20-22H,11,13-16H2,1-5H3,(H,29,34)(H,30,35).

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

2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-5-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylpyrrole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166553836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).