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

C21H25N3O3 — CID 134790376

IUPAC1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
SMILESCc1ncc(CO)c(CN2CCCC23Cc2ccccc2CNC3=O)c1O
InChIInChI=1S/C21H25N3O3/c1-14-19(26)18(17(13-25)11-22-14)12-24-8-4-7-21(24)9-15-5-2-3-6-16(15)10-23-20(21)27/h2-3,5-6,11,25-26H,4,7-10,12-13H2,1H3,(H,23,27)
InChIKeyTWXDJYPQPSRSJA-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.80
Rot. Bonds3

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

1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one (PubChem CID 134790376) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
PubChem CID134790376
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
SMILESCc1ncc(CO)c(CN2CCCC23Cc2ccccc2CNC3=O)c1O
InChIInChI=1S/C21H25N3O3/c1-14-19(26)18(17(13-25)11-22-14)12-24-8-4-7-21(24)9-15-5-2-3-6-16(15)10-23-20(21)27/h2-3,5-6,11,25-26H,4,7-10,12-13H2,1H3,(H,23,27)
InChIKeyTWXDJYPQPSRSJA-UHFFFAOYSA-N
XLogP1.80
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.80
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-4,2'-pyrrolidine]-3-one?
The IUPAC name of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one (CID 134790376) is 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-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-4,2'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one is Cc1ncc(CO)c(CN2CCCC23Cc2ccccc2CNC3=O)c1O.
What is the InChIKey of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The InChIKey is TWXDJYPQPSRSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-19(26)18(17(13-25)11-22-14)12-24-8-4-7-21(24)9-15-5-2-3-6-16(15)10-23-20(21)27/h2-3,5-6,11,25-26H,4,7-10,12-13H2,1H3,(H,23,27).
What are the key properties of 1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one has a molecular weight of 367.45 g/mol, XLogP of 1.80, 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-4,2'-pyrrolidine]-3-one is sourced from PubChem (CID 134790376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).