6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C27H32N4O3 — CID 159415947

IUPAC6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1CN1CCCCC1)O2
InChIInChI=1S/C27H32N4O3/c28-15-18-8-9-25-23(12-18)29-16-26(34-25)27(33)30-22-14-24(32)21(19-6-2-3-7-19)13-20(22)17-31-10-4-1-5-11-31/h8-9,12-14,19,26,29,32H,1-7,10-11,16-17H2,(H,30,33)
InChIKeyLPDVKYVCUQPXOX-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.72
Rot. Bonds5

About 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 159415947) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID159415947
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1CN1CCCCC1)O2
InChIInChI=1S/C27H32N4O3/c28-15-18-8-9-25-23(12-18)29-16-26(34-25)27(33)30-22-14-24(32)21(19-6-2-3-7-19)13-20(22)17-31-10-4-1-5-11-31/h8-9,12-14,19,26,29,32H,1-7,10-11,16-17H2,(H,30,33)
InChIKeyLPDVKYVCUQPXOX-UHFFFAOYSA-N
XLogP4.72
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 59394966
6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 71667639
N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 89402201
N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 71248251
(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 59395079
(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
CID 157195803
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67460899
[2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate
CID 89045535
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)
CID 161287113
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 163357727
N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
CID 161376263
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 159415947) is 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is N#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1CN1CCCCC1)O2.
What is the InChIKey of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is LPDVKYVCUQPXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c28-15-18-8-9-25-23(12-18)29-16-26(34-25)27(33)30-22-14-24(32)21(19-6-2-3-7-19)13-20(22)17-31-10-4-1-5-11-31/h8-9,12-14,19,26,29,32H,1-7,10-11,16-17H2,(H,30,33).
What are the key properties of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 159415947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).