3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide

C27H31N5O3 — CID 18447657

About 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide

3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide (PubChem CID 18447657) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide
• PubChem CID: 18447657
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide
• SMILES: Nc1noc2ccc(C(=O)NCC3CC(=O)N(c4ccc(C5(CN6CCCC6)CC5)cc4)C3)cc12
• InChI: InChI=1S/C27H31N5O3/c28-25-22-14-19(3-8-23(22)35-30-25)26(34)29-15-18-13-24(33)32(16-18)21-6-4-20(5-7-21)27(9-10-27)17-31-11-1-2-12-31/h3-8,14,18H,1-2,9-13,15-17H2,(H2,28,30)(H,29,34)
• InChIKey: WAVCVUJQFPMIHY-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide?

The IUPAC name of 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide (CID 18447657) is 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide.

What is the SMILES notation for 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide?

The canonical SMILES for 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide is Nc1noc2ccc(C(=O)NCC3CC(=O)N(c4ccc(C5(CN6CCCC6)CC5)cc4)C3)cc12.

What is the InChIKey of 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide?

The InChIKey is WAVCVUJQFPMIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-25-22-14-19(3-8-23(22)35-30-25)26(34)29-15-18-13-24(33)32(16-18)21-6-4-20(5-7-21)27(9-10-27)17-31-11-1-2-12-31/h3-8,14,18H,1-2,9-13,15-17H2,(H2,28,30)(H,29,34).

What are the key properties of 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide?

3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 18447657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).