N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide

C29H33N5O6 — CID 162695601

About N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide

N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 162695601) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 162695601
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: C=CC12CN(C(=O)c3cc4c(OC)cccc4[nH]3)C(C(=O)NC(CC3CCNC3=O)C(=O)C(=O)NC3CC3)(C1)C2
• InChI: InChI=1S/C29H33N5O6/c1-3-28-13-29(14-28,34(15-28)26(38)21-12-18-19(32-21)5-4-6-22(18)40-2)27(39)33-20(11-16-9-10-30-24(16)36)23(35)25(37)31-17-7-8-17/h3-6,12,16-17,20,32H,1,7-11,13-15H2,2H3,(H,30,36)(H,31,37)(H,33,39)
• InChIKey: VPATVDFQDZEMRP-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide (CID 162695601) is N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide is C=CC12CN(C(=O)c3cc4c(OC)cccc4[nH]3)C(C(=O)NC(CC3CCNC3=O)C(=O)C(=O)NC3CC3)(C1)C2.

What is the InChIKey of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is VPATVDFQDZEMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-3-28-13-29(14-28,34(15-28)26(38)21-12-18-19(32-21)5-4-6-22(18)40-2)27(39)33-20(11-16-9-10-30-24(16)36)23(35)25(37)31-17-7-8-17/h3-6,12,16-17,20,32H,1,7-11,13-15H2,2H3,(H,30,36)(H,31,37)(H,33,39).

What are the key properties of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide?

N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-ethenyl-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 162695601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).