1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol

C29H32N2O3 — CID 66760399

IUPAC1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol
SMILESCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(C)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H32N2O3/c1-21-10-12-23(13-11-21)29(32)14-18-31(19-15-29)17-5-6-22-20-25-26(33-2)8-3-9-27(25)34-28-24(22)7-4-16-30-28/h3-4,6-13,16,32H,5,14-15,17-20H2,1-2H3/b22-6-
InChIKeyNZCWPJYVSRMJTL-HCDFXORVSA-N
MW456.59 g/mol
LogP5.50
Rot. Bonds5

About 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol

1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol (PubChem CID 66760399) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol
PubChem CID66760399
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol
SMILESCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(C)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H32N2O3/c1-21-10-12-23(13-11-21)29(32)14-18-31(19-15-29)17-5-6-22-20-25-26(33-2)8-3-9-27(25)34-28-24(22)7-4-16-30-28/h3-4,6-13,16,32H,5,14-15,17-20H2,1-2H3/b22-6-
InChIKeyNZCWPJYVSRMJTL-HCDFXORVSA-N
XLogP5.50
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol (CID 66760399) is 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol is COc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(C)cc3)CC1)c1cccnc1O2.
What is the InChIKey of 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol?
The InChIKey is NZCWPJYVSRMJTL-HCDFXORVSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-10-12-23(13-11-21)29(32)14-18-31(19-15-29)17-5-6-22-20-25-26(33-2)8-3-9-27(25)34-28-24(22)7-4-16-30-28/h3-4,6-13,16,32H,5,14-15,17-20H2,1-2H3/b22-6-.
What are the key properties of 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol?
1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol has a molecular weight of 456.59 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 66760399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).