[2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen

C31H49N3O3 — CID 145294330

About [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen

[2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen (PubChem CID 145294330) has the molecular formula C31H49N3O3 and a molecular weight of 511.75 g/mol. Its IUPAC name is [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen.

Molecular Properties

• Compound Name: [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen
• PubChem CID: 145294330
• Molecular Formula: C31H49N3O3
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.38
• IUPAC Name: [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen
• SMILES: C.CCCCCCN(C)C(=O)CCN1CC2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1.[H][H].[H][H]
• InChI: InChI=1S/C30H41N3O3.CH4.2H2/c1-3-4-5-11-17-32(2)29(34)16-18-33-21-24-19-26(20-25(24)22-33)36-30(35)31-28-15-10-9-14-27(28)23-12-7-6-8-13-23;;;/h6-10,12-15,24-26H,3-5,11,16-22H2,1-2H3,(H,31,35);1H4;2*1H
• InChIKey: ISGMMFZQALJTKS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen?

The IUPAC name of [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen (CID 145294330) is [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen.

What is the SMILES notation for [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen?

The canonical SMILES for [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen is C.CCCCCCN(C)C(=O)CCN1CC2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1.[H][H].[H][H].

What is the InChIKey of [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen?

The InChIKey is ISGMMFZQALJTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3.CH4.2H2/c1-3-4-5-11-17-32(2)29(34)16-18-33-21-24-19-26(20-25(24)22-33)36-30(35)31-28-15-10-9-14-27(28)23-12-7-6-8-13-23;;;/h6-10,12-15,24-26H,3-5,11,16-22H2,1-2H3,(H,31,35);1H4;2*1H.

What are the key properties of [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen?

[2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen has a molecular weight of 511.75 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen is sourced from PubChem (CID 145294330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).