1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol

C29H34N2O — CID 20657928

IUPAC1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(CCCN3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C29H34N2O/c1-23-11-15-26(16-12-23)29(32)17-21-30(22-18-29)19-6-20-31-27-9-4-2-7-24(27)13-14-25-8-3-5-10-28(25)31/h2-5,7-12,15-16,32H,6,13-14,17-22H2,1H3
InChIKeyCQMGAJDIJQKHFT-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.61
Rot. Bonds5

About 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol

1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol (PubChem CID 20657928) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
PubChem CID20657928
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(CCCN3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C29H34N2O/c1-23-11-15-26(16-12-23)29(32)17-21-30(22-18-29)19-6-20-31-27-9-4-2-7-24(27)13-14-25-8-3-5-10-28(25)31/h2-5,7-12,15-16,32H,6,13-14,17-22H2,1H3
InChIKeyCQMGAJDIJQKHFT-UHFFFAOYSA-N
XLogP5.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol (CID 20657928) is 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol is Cc1ccc(C2(O)CCN(CCCN3c4ccccc4CCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?
The InChIKey is CQMGAJDIJQKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-23-11-15-26(16-12-23)29(32)17-21-30(22-18-29)19-6-20-31-27-9-4-2-7-24(27)13-14-25-8-3-5-10-28(25)31/h2-5,7-12,15-16,32H,6,13-14,17-22H2,1H3.
What are the key properties of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol has a molecular weight of 426.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 20657928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).