(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one

C22H28N4O — CID 125156467

IUPAC(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CN2CCCN(Cc3cccnc3)CC2)CN1c1ccccc1
InChIInChI=1S/C22H28N4O/c27-22-14-20(18-26(22)21-7-2-1-3-8-21)17-25-11-5-10-24(12-13-25)16-19-6-4-9-23-15-19/h1-4,6-9,15,20H,5,10-14,16-18H2/t20-/m0/s1
InChIKeyBGWOJXBTXXHLMU-FQEVSTJZSA-N
MW364.49 g/mol
LogP2.64
Rot. Bonds5

About (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one

(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one (PubChem CID 125156467) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one
PubChem CID125156467
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CN2CCCN(Cc3cccnc3)CC2)CN1c1ccccc1
InChIInChI=1S/C22H28N4O/c27-22-14-20(18-26(22)21-7-2-1-3-8-21)17-25-11-5-10-24(12-13-25)16-19-6-4-9-23-15-19/h1-4,6-9,15,20H,5,10-14,16-18H2/t20-/m0/s1
InChIKeyBGWOJXBTXXHLMU-FQEVSTJZSA-N
XLogP2.64
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-1-phenyl-4-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]pyrrolidin-2-one
CID 125173786
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-phenylpyrrolidin-2-one
CID 118779442
1-(2-chlorophenyl)-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 134045069
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 125165477
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 118786117
(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97130441
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 796541
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346

Frequently Asked Questions

What is the IUPAC name of (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one (CID 125156467) is (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one is O=C1C[C@@H](CN2CCCN(Cc3cccnc3)CC2)CN1c1ccccc1.
What is the InChIKey of (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is BGWOJXBTXXHLMU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22-14-20(18-26(22)21-7-2-1-3-8-21)17-25-11-5-10-24(12-13-25)16-19-6-4-9-23-15-19/h1-4,6-9,15,20H,5,10-14,16-18H2/t20-/m0/s1.
What are the key properties of (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one?
(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 364.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 125156467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).