N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide

C29H29N3O5 — CID 40927516

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C29H29N3O5/c33-28(32-23-8-4-5-9-25(23)35-18-24(32)20-6-2-1-3-7-20)17-31-14-12-21(13-15-31)29(34)30-22-10-11-26-27(16-22)37-19-36-26/h1-11,16,21,24H,12-15,17-19H2,(H,30,34)/t24-/m0/s1
InChIKeyZWVOOVZJKJWXRR-DEOSSOPVSA-N
MW499.57 g/mol
LogP4.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide (PubChem CID 40927516) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
PubChem CID40927516
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C29H29N3O5/c33-28(32-23-8-4-5-9-25(23)35-18-24(32)20-6-2-1-3-7-20)17-31-14-12-21(13-15-31)29(34)30-22-10-11-26-27(16-22)37-19-36-26/h1-11,16,21,24H,12-15,17-19H2,(H,30,34)/t24-/m0/s1
InChIKeyZWVOOVZJKJWXRR-DEOSSOPVSA-N
XLogP4.23
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperidine-4-carboxamide
CID 17478762
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 41047431
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxamide
CID 8995762
N-(1,3-benzodioxol-5-yl)-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17414500
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 3244536
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995611
N-(1,3-benzodioxol-5-yl)-1-[(1-benzylpyrrol-3-yl)methyl]piperidine-4-carboxamide
CID 167806403
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 8995848
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995686
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide (CID 40927516) is N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is ZWVOOVZJKJWXRR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N3O5/c33-28(32-23-8-4-5-9-25(23)35-18-24(32)20-6-2-1-3-7-20)17-31-14-12-21(13-15-31)29(34)30-22-10-11-26-27(16-22)37-19-36-26/h1-11,16,21,24H,12-15,17-19H2,(H,30,34)/t24-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 40927516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).