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

C26H31N5O5 — CID 15955151

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

tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955151) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 15955151
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)ccc2nc(NC3(C(=O)N(C)CCc4ccncc4)CC3)oc(=O)c12
• InChI: InChI=1S/C26H31N5O5/c1-16-18(29-24(34)36-25(2,3)4)6-7-19-20(16)21(32)35-23(28-19)30-26(11-12-26)22(33)31(5)15-10-17-8-13-27-14-9-17/h6-9,13-14H,10-12,15H2,1-5H3,(H,28,30)(H,29,34)
• InChIKey: HSHOXGZJMOTQGP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955151) is tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(NC3(C(=O)N(C)CCc4ccncc4)CC3)oc(=O)c12.

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

The InChIKey is HSHOXGZJMOTQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-16-18(29-24(34)36-25(2,3)4)6-7-19-20(16)21(32)35-23(28-19)30-26(11-12-26)22(33)31(5)15-10-17-8-13-27-14-9-17/h6-9,13-14H,10-12,15H2,1-5H3,(H,28,30)(H,29,34).

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

tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 493.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).