tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

C27H33N5O5 — CID 15955143

About tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955143) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 15955143
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• SMILES: CCN(C(=O)C1(Nc2nc3ccc(NC(=O)OC(C)(C)C)c(C)c3c(=O)o2)CCCC1)c1cccnc1
• InChI: InChI=1S/C27H33N5O5/c1-6-32(18-10-9-15-28-16-18)23(34)27(13-7-8-14-27)31-24-29-20-12-11-19(17(2)21(20)22(33)36-24)30-25(35)37-26(3,4)5/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,29,31)(H,30,35)
• InChIKey: ZXFDEJMYMQKQIF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955143) is tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is CCN(C(=O)C1(Nc2nc3ccc(NC(=O)OC(C)(C)C)c(C)c3c(=O)o2)CCCC1)c1cccnc1.

What is the InChIKey of tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The InChIKey is ZXFDEJMYMQKQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-6-32(18-10-9-15-28-16-18)23(34)27(13-7-8-14-27)31-24-29-20-12-11-19(17(2)21(20)22(33)36-24)30-25(35)37-26(3,4)5/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,29,31)(H,30,35).

What are the key properties of tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).