4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol

C35H43ClN2O2 — CID 70668732

IUPAC4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
SMILESCCCCC(C)(C)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)C(C)C1)c1cccnc1CO2
InChIInChI=1S/C35H43ClN2O2/c1-5-6-17-34(3,4)27-13-16-33-31(22-27)29(30-9-7-19-37-32(30)24-40-33)10-8-20-38-21-18-35(39,25(2)23-38)26-11-14-28(36)15-12-26/h7,9-16,19,22,25,39H,5-6,8,17-18,20-21,23-24H2,1-4H3/b29-10+
InChIKeyVNFCABBKHZOVOL-VYVUJPJFSA-N
MW559.19 g/mol
LogP8.15
Rot. Bonds8

About 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol

4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol (PubChem CID 70668732) has the molecular formula C35H43ClN2O2 and a molecular weight of 559.19 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
PubChem CID70668732
Molecular FormulaC35H43ClN2O2
Molecular Weight559.19 g/mol
Exact Mass558.30
IUPAC Name4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
SMILESCCCCC(C)(C)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)C(C)C1)c1cccnc1CO2
InChIInChI=1S/C35H43ClN2O2/c1-5-6-17-34(3,4)27-13-16-33-31(22-27)29(30-9-7-19-37-32(30)24-40-33)10-8-20-38-21-18-35(39,25(2)23-38)26-11-14-28(36)15-12-26/h7,9-16,19,22,25,39H,5-6,8,17-18,20-21,23-24H2,1-4H3/b29-10+
InChIKeyVNFCABBKHZOVOL-VYVUJPJFSA-N
XLogP8.15
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.19
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol (CID 70668732) is 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol is CCCCC(C)(C)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)C(C)C1)c1cccnc1CO2.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
The InChIKey is VNFCABBKHZOVOL-VYVUJPJFSA-N. The full InChI is InChI=1S/C35H43ClN2O2/c1-5-6-17-34(3,4)27-13-16-33-31(22-27)29(30-9-7-19-37-32(30)24-40-33)10-8-20-38-21-18-35(39,25(2)23-38)26-11-14-28(36)15-12-26/h7,9-16,19,22,25,39H,5-6,8,17-18,20-21,23-24H2,1-4H3/b29-10+.
What are the key properties of 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol has a molecular weight of 559.19 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-1-[(3E)-3-[9-(2-methylhexan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 70668732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).