N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

C24H31ClN4O3 — CID 134281501

About N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide (PubChem CID 134281501) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• PubChem CID: 134281501
• Molecular Formula: C24H31ClN4O3
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• SMILES: CC1CC=NC1C(=O)NCCCCC(N)C1=N[C@@]2(c3ccccc3Cl)CCC[C@@H](O1)C2=O
• InChI: InChI=1S/C24H31ClN4O3/c1-15-11-14-27-20(15)22(31)28-13-5-4-9-18(26)23-29-24(16-7-2-3-8-17(16)25)12-6-10-19(32-23)21(24)30/h2-3,7-8,14-15,18-20H,4-6,9-13,26H2,1H3,(H,28,31)/t15?,18?,19-,20?,24-/m1/s1
• InChIKey: RTXUOAIUQYPJSA-MCOXSWSRSA-N
• XLogP: 3.18
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?

The IUPAC name of N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide (CID 134281501) is N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?

The canonical SMILES for N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide is CC1CC=NC1C(=O)NCCCCC(N)C1=N[C@@]2(c3ccccc3Cl)CCC[C@@H](O1)C2=O.

What is the InChIKey of N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?

The InChIKey is RTXUOAIUQYPJSA-MCOXSWSRSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-15-11-14-27-20(15)22(31)28-13-5-4-9-18(26)23-29-24(16-7-2-3-8-17(16)25)12-6-10-19(32-23)21(24)30/h2-3,7-8,14-15,18-20H,4-6,9-13,26H2,1H3,(H,28,31)/t15?,18?,19-,20?,24-/m1/s1.

What are the key properties of N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?

N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide has a molecular weight of 458.99 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide is sourced from PubChem (CID 134281501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).