[2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate

C31H35N3O5 — CID 46944179

IUPAC[2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate
SMILESCOc1ccc(C(NC(=O)C2CCN(C/C=C/c3ccc(OC(C)=O)c(OC)c3)CC2)c2ccccn2)cc1
InChIInChI=1S/C31H35N3O5/c1-22(35)39-28-14-9-23(21-29(28)38-3)7-6-18-34-19-15-25(16-20-34)31(36)33-30(27-8-4-5-17-32-27)24-10-12-26(37-2)13-11-24/h4-14,17,21,25,30H,15-16,18-20H2,1-3H3,(H,33,36)/b7-6+
InChIKeyHROYCLWCDQQQFE-VOTSOKGWSA-N
MW529.64 g/mol
LogP4.66
Rot. Bonds10

About [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate (PubChem CID 46944179) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate
PubChem CID46944179
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name[2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate
SMILESCOc1ccc(C(NC(=O)C2CCN(C/C=C/c3ccc(OC(C)=O)c(OC)c3)CC2)c2ccccn2)cc1
InChIInChI=1S/C31H35N3O5/c1-22(35)39-28-14-9-23(21-29(28)38-3)7-6-18-34-19-15-25(16-20-34)31(36)33-30(27-8-4-5-17-32-27)24-10-12-26(37-2)13-11-24/h4-14,17,21,25,30H,15-16,18-20H2,1-3H3,(H,33,36)/b7-6+
InChIKeyHROYCLWCDQQQFE-VOTSOKGWSA-N
XLogP4.66
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 9119439
8-methoxy-2-oxo-N-(pyridin-2-ylmethyl)-2H-chromene-3-carboxamide
CID 753170
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 11081493
2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-yl-methyl)-acetamide
CID 11812976
(E)-5,5-bis(3,4-dimethoxyphenyl)-N-[4-(3-pyridinyl)butyl]-2,4-pentadienamide
CID 14347339
5,5-Bis-(3,4-dimethoxy-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347360
N-[(2-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 46943464
(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 58327552
4-[2-(4-Methoxyphenyl)phenyl]-N-(2-pyridinylmethyl)-1-piperazinehexanamide
CID 71062035
Rtiox-276
CID 73294135
(R)-4-((7-(3,4-dimethoxyphenyl)-1,6-naphthyridine-5-yloxy)methyl)pyrrolidine-2-one
CID 58071896
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-2-tritio-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-(2-tritiophenyl)acetamide
CID 124221649

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate (CID 46944179) is [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate is COc1ccc(C(NC(=O)C2CCN(C/C=C/c3ccc(OC(C)=O)c(OC)c3)CC2)c2ccccn2)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
The InChIKey is HROYCLWCDQQQFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-22(35)39-28-14-9-23(21-29(28)38-3)7-6-18-34-19-15-25(16-20-34)31(36)33-30(27-8-4-5-17-32-27)24-10-12-26(37-2)13-11-24/h4-14,17,21,25,30H,15-16,18-20H2,1-3H3,(H,33,36)/b7-6+.
What are the key properties of [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate has a molecular weight of 529.64 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[4-[[(4-methoxyphenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 46944179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).