4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol

C22H28N2O2 — CID 97278753

IUPAC4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(C[C@@H]3CCOc4ccccc4C3)CC2)nc1
InChIInChI=1S/C22H28N2O2/c1-17-6-7-21(23-15-17)22(25)9-11-24(12-10-22)16-18-8-13-26-20-5-3-2-4-19(20)14-18/h2-7,15,18,25H,8-14,16H2,1H3/t18-/m1/s1
InChIKeyWJZMLSZCDSTEHW-GOSISDBHSA-N
MW352.48 g/mol
LogP3.31
Rot. Bonds3

About 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol

4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol (PubChem CID 97278753) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol
PubChem CID97278753
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(C[C@@H]3CCOc4ccccc4C3)CC2)nc1
InChIInChI=1S/C22H28N2O2/c1-17-6-7-21(23-15-17)22(25)9-11-24(12-10-22)16-18-8-13-26-20-5-3-2-4-19(20)14-18/h2-7,15,18,25H,8-14,16H2,1H3/t18-/m1/s1
InChIKeyWJZMLSZCDSTEHW-GOSISDBHSA-N
XLogP3.31
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol with MolForge

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Related Compounds

4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methanone
CID 97142075
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154900197
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
(5R)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 95223633
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol (CID 97278753) is 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol is Cc1ccc(C2(O)CCN(C[C@@H]3CCOc4ccccc4C3)CC2)nc1.
What is the InChIKey of 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol?
The InChIKey is WJZMLSZCDSTEHW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17-6-7-21(23-15-17)22(25)9-11-24(12-10-22)16-18-8-13-26-20-5-3-2-4-19(20)14-18/h2-7,15,18,25H,8-14,16H2,1H3/t18-/m1/s1.
What are the key properties of 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol?
4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol has a molecular weight of 352.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-pyridinyl)-1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 97278753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).