tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate

C28H37N5O4 — CID 15955130

IUPACtert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2c1COC(N1CCCC[C@H]1C(=O)N(C)CCc1ccccn1)=N2
InChIInChI=1S/C28H37N5O4/c1-19-21-18-36-26(30-23(21)13-12-22(19)31-27(35)37-28(2,3)4)33-16-9-7-11-24(33)25(34)32(5)17-14-20-10-6-8-15-29-20/h6,8,10,12-13,15,24H,7,9,11,14,16-18H2,1-5H3,(H,31,35)/t24-/m0/s1
InChIKeyDIXHKIBMJKTAPQ-DEOSSOPVSA-N
MW507.64 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955130) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955130
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Nametert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2c1COC(N1CCCC[C@H]1C(=O)N(C)CCc1ccccn1)=N2
InChIInChI=1S/C28H37N5O4/c1-19-21-18-36-26(30-23(21)13-12-22(19)31-27(35)37-28(2,3)4)33-16-9-7-11-24(33)25(34)32(5)17-14-20-10-6-8-15-29-20/h6,8,10,12-13,15,24H,7,9,11,14,16-18H2,1-5H3,(H,31,35)/t24-/m0/s1
InChIKeyDIXHKIBMJKTAPQ-DEOSSOPVSA-N
XLogP4.81
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate (CID 15955130) is tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2c1COC(N1CCCC[C@H]1C(=O)N(C)CCc1ccccn1)=N2.
What is the InChIKey of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is DIXHKIBMJKTAPQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-19-21-18-36-26(30-23(21)13-12-22(19)31-27(35)37-28(2,3)4)33-16-9-7-11-24(33)25(34)32(5)17-14-20-10-6-8-15-29-20/h6,8,10,12-13,15,24H,7,9,11,14,16-18H2,1-5H3,(H,31,35)/t24-/m0/s1.
What are the key properties of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 507.64 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-1-yl]-4H-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).