1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C29H35N3O2 — CID 42169316

IUPAC1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCc1cc(C)cc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1
InChIInChI=1S/C29H35N3O2/c1-22-14-23(2)16-25(15-22)20-32-12-13-34-28-6-5-24(17-26(28)21-32)19-31-10-7-29(33,8-11-31)27-4-3-9-30-18-27/h3-6,9,14-18,33H,7-8,10-13,19-21H2,1-2H3
InChIKeyTZLCZWGQQDPTRX-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.58
Rot. Bonds5

About 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42169316) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42169316
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCc1cc(C)cc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1
InChIInChI=1S/C29H35N3O2/c1-22-14-23(2)16-25(15-22)20-32-12-13-34-28-6-5-24(17-26(28)21-32)19-31-10-7-29(33,8-11-31)27-4-3-9-30-18-27/h3-6,9,14-18,33H,7-8,10-13,19-21H2,1-2H3
InChIKeyTZLCZWGQQDPTRX-UHFFFAOYSA-N
XLogP4.58
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mln-3897
CID 11527774
(R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777738
(4S)-4-(4-chlorophenyl)-1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol
CID 66686405
US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
Nicanartine
CID 66001
1-[4-(2,4-Dipentylphenoxy)butyl]-3-methylpyridin-1-ium chloride
CID 16192713
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
4-(4-Methoxyphenyl)-2-methyl-7-(3-morpholinopropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983576
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-(3-pyridyl)chromen-2-one
CID 71549074
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42169316) is 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is Cc1cc(C)cc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1.
What is the InChIKey of 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is TZLCZWGQQDPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-22-14-23(2)16-25(15-22)20-32-12-13-34-28-6-5-24(17-26(28)21-32)19-31-10-7-29(33,8-11-31)27-4-3-9-30-18-27/h3-6,9,14-18,33H,7-8,10-13,19-21H2,1-2H3.
What are the key properties of 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 457.62 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42169316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).