1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone

C27H33N3O5 — CID 92995270

IUPAC1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2C[C@@H](C(=O)N3CCN(C(C)=O)CC3)C[C@@H](c3ccccc3)C2)cc1OC
InChIInChI=1S/C27H33N3O5/c1-19(31)28-11-13-29(14-12-28)27(33)23-15-22(20-7-5-4-6-8-20)17-30(18-23)26(32)21-9-10-24(34-2)25(16-21)35-3/h4-10,16,22-23H,11-15,17-18H2,1-3H3/t22-,23+/m1/s1
InChIKeyRIDTWHXTDIFRJM-PKTZIBPZSA-N
MW479.58 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 92995270) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID92995270
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2C[C@@H](C(=O)N3CCN(C(C)=O)CC3)C[C@@H](c3ccccc3)C2)cc1OC
InChIInChI=1S/C27H33N3O5/c1-19(31)28-11-13-29(14-12-28)27(33)23-15-22(20-7-5-4-6-8-20)17-30(18-23)26(32)21-9-10-24(34-2)25(16-21)35-3/h4-10,16,22-23H,11-15,17-18H2,1-3H3/t22-,23+/m1/s1
InChIKeyRIDTWHXTDIFRJM-PKTZIBPZSA-N
XLogP2.64
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(3R,5S)-1-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
CID 92994853
N-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carboxamide
CID 42868433
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
N-(2,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-5-phenylpiperidine-3-carboxamide
CID 42868408
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
(3,4-dimethoxyphenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894714
(3S,5R)-1-(4-methoxybenzoyl)-5-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92994736
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
1-acetyl-N-(4-methoxyphenyl)-5-phenylpiperidine-3-carboxamide
CID 42865244

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone (CID 92995270) is 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone is COc1ccc(C(=O)N2C[C@@H](C(=O)N3CCN(C(C)=O)CC3)C[C@@H](c3ccccc3)C2)cc1OC.
What is the InChIKey of 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RIDTWHXTDIFRJM-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-19(31)28-11-13-29(14-12-28)27(33)23-15-22(20-7-5-4-6-8-20)17-30(18-23)26(32)21-9-10-24(34-2)25(16-21)35-3/h4-10,16,22-23H,11-15,17-18H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 479.58 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5S)-1-(3,4-dimethoxybenzoyl)-5-phenylpiperidine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 92995270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).