1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol

C32H39ClN2O2 — CID 129166729

IUPAC1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol
SMILESCC1CN(CCCC2c3cc(C(C)(C)C)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C32H39ClN2O2/c1-22-20-35(18-15-32(22,36)23-9-12-25(33)13-10-23)17-6-8-26-27-7-5-16-34-29(27)21-37-30-14-11-24(19-28(26)30)31(2,3)4/h5,7,9-14,16,19,22,26,36H,6,8,15,17-18,20-21H2,1-4H3
InChIKeyONRNENAGEVVZQN-UHFFFAOYSA-N
MW519.13 g/mol
LogP7.07
Rot. Bonds5

About 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol

1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol (PubChem CID 129166729) has the molecular formula C32H39ClN2O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol
PubChem CID129166729
Molecular FormulaC32H39ClN2O2
Molecular Weight519.13 g/mol
Exact Mass518.27
IUPAC Name1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol
SMILESCC1CN(CCCC2c3cc(C(C)(C)C)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C32H39ClN2O2/c1-22-20-35(18-15-32(22,36)23-9-12-25(33)13-10-23)17-6-8-26-27-7-5-16-34-29(27)21-37-30-14-11-24(19-28(26)30)31(2,3)4/h5,7,9-14,16,19,22,26,36H,6,8,15,17-18,20-21H2,1-4H3
InChIKeyONRNENAGEVVZQN-UHFFFAOYSA-N
XLogP7.07
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.13
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol?
The IUPAC name of 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol (CID 129166729) is 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol is CC1CN(CCCC2c3cc(C(C)(C)C)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol?
The InChIKey is ONRNENAGEVVZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O2/c1-22-20-35(18-15-32(22,36)23-9-12-25(33)13-10-23)17-6-8-26-27-7-5-16-34-29(27)21-37-30-14-11-24(19-28(26)30)31(2,3)4/h5,7,9-14,16,19,22,26,36H,6,8,15,17-18,20-21H2,1-4H3.
What are the key properties of 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol?
1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol has a molecular weight of 519.13 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-tert-butyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propyl]-4-(4-chlorophenyl)-3-methylpiperidin-4-ol is sourced from PubChem (CID 129166729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).