2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide

C28H37N5O4 — CID 171684066

IUPAC2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide
SMILESCCCC1CCC(C(=O)N2CCCCC2c2cc(NC(=O)c3ccc4c(c3)NC(=O)C(C)O4)n[nH]2)CC1
InChIInChI=1S/C28H37N5O4/c1-3-6-18-8-10-19(11-9-18)28(36)33-14-5-4-7-23(33)21-16-25(32-31-21)30-27(35)20-12-13-24-22(15-20)29-26(34)17(2)37-24/h12-13,15-19,23H,3-11,14H2,1-2H3,(H,29,34)(H2,30,31,32,35)
InChIKeyDTZHVXKCOTUJCP-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.04
Rot. Bonds6

About 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide

2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 171684066) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID171684066
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide
SMILESCCCC1CCC(C(=O)N2CCCCC2c2cc(NC(=O)c3ccc4c(c3)NC(=O)C(C)O4)n[nH]2)CC1
InChIInChI=1S/C28H37N5O4/c1-3-6-18-8-10-19(11-9-18)28(36)33-14-5-4-7-23(33)21-16-25(32-31-21)30-27(35)20-12-13-24-22(15-20)29-26(34)17(2)37-24/h12-13,15-19,23H,3-11,14H2,1-2H3,(H,29,34)(H2,30,31,32,35)
InChIKeyDTZHVXKCOTUJCP-UHFFFAOYSA-N
XLogP5.04
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide
CID 171683345
N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4,5-dihydro-2H-pyrazolo[3,4-f]quinoline-3-carboxamide
CID 171684648
2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 110683130
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide
CID 110683012
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
2-methyl-3-oxo-N-(1,3-thiazol-2-yl)-4H-1,4-benzoxazine-6-carboxamide
CID 110683129
2-methyl-3-oxo-N-phenyl-4H-1,4-benzoxazine-7-carboxamide
CID 110682825
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
N-[5-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-1H-indazole-6-carboxamide
CID 171706048
4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 21001962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide (CID 171684066) is 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide is CCCC1CCC(C(=O)N2CCCCC2c2cc(NC(=O)c3ccc4c(c3)NC(=O)C(C)O4)n[nH]2)CC1.
What is the InChIKey of 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is DTZHVXKCOTUJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-3-6-18-8-10-19(11-9-18)28(36)33-14-5-4-7-23(33)21-16-25(32-31-21)30-27(35)20-12-13-24-22(15-20)29-26(34)17(2)37-24/h12-13,15-19,23H,3-11,14H2,1-2H3,(H,29,34)(H2,30,31,32,35).
What are the key properties of 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide?
2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 171684066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).