1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one

C22H27N3O3 — CID 134790743

IUPAC1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESCc1ncc(CO)c(CN2CCCC3(Cc4ccccc4CNC3=O)C2)c1O
InChIInChI=1S/C22H27N3O3/c1-15-20(27)19(18(13-26)11-23-15)12-25-8-4-7-22(14-25)9-16-5-2-3-6-17(16)10-24-21(22)28/h2-3,5-6,11,26-27H,4,7-10,12-14H2,1H3,(H,24,28)
InChIKeyDXEAZXUPCCSGNO-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.04
Rot. Bonds3

About 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one

1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (PubChem CID 134790743) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
PubChem CID134790743
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESCc1ncc(CO)c(CN2CCCC3(Cc4ccccc4CNC3=O)C2)c1O
InChIInChI=1S/C22H27N3O3/c1-15-20(27)19(18(13-26)11-23-15)12-25-8-4-7-22(14-25)9-16-5-2-3-6-17(16)10-24-21(22)28/h2-3,5-6,11,26-27H,4,7-10,12-14H2,1H3,(H,24,28)
InChIKeyDXEAZXUPCCSGNO-UHFFFAOYSA-N
XLogP2.04
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The IUPAC name of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (CID 134790743) is 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.
What is the SMILES notation for 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The canonical SMILES for 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is Cc1ncc(CO)c(CN2CCCC3(Cc4ccccc4CNC3=O)C2)c1O.
What is the InChIKey of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The InChIKey is DXEAZXUPCCSGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-20(27)19(18(13-26)11-23-15)12-25-8-4-7-22(14-25)9-16-5-2-3-6-17(16)10-24-21(22)28/h2-3,5-6,11,26-27H,4,7-10,12-14H2,1H3,(H,24,28).
What are the key properties of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one has a molecular weight of 381.48 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is sourced from PubChem (CID 134790743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).