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

C28H35N5O5 — CID 15955145

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

tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955145) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 15955145
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]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)CCCCC1)c1ccncc1
• InChI: InChI=1S/C28H35N5O5/c1-6-33(19-12-16-29-17-13-19)24(35)28(14-8-7-9-15-28)32-25-30-21-11-10-20(18(2)22(21)23(34)37-25)31-26(36)38-27(3,4)5/h10-13,16-17H,6-9,14-15H2,1-5H3,(H,30,32)(H,31,36)
• InChIKey: WJXZTYVKUKDRES-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.41
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-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955145) is tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]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)CCCCC1)c1ccncc1.

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

The InChIKey is WJXZTYVKUKDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-6-33(19-12-16-29-17-13-19)24(35)28(14-8-7-9-15-28)32-25-30-21-11-10-20(18(2)22(21)23(34)37-25)31-26(36)38-27(3,4)5/h10-13,16-17H,6-9,14-15H2,1-5H3,(H,30,32)(H,31,36).

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

tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 5.41, 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-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).