(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C22H27N5O2 — CID 97130441

IUPAC(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCN(Cc3cccnc3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C22H27N5O2/c28-21-13-19(16-27(21)17-20-6-1-2-8-24-20)22(29)26-10-4-9-25(11-12-26)15-18-5-3-7-23-14-18/h1-3,5-8,14,19H,4,9-13,15-17H2/t19-/m0/s1
InChIKeyYEZUDIWRVCXWIC-IBGZPJMESA-N
MW393.49 g/mol
LogP1.56
Rot. Bonds5

About (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 97130441) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID97130441
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCN(Cc3cccnc3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C22H27N5O2/c28-21-13-19(16-27(21)17-20-6-1-2-8-24-20)22(29)26-10-4-9-25(11-12-26)15-18-5-3-7-23-14-18/h1-3,5-8,14,19H,4,9-13,15-17H2/t19-/m0/s1
InChIKeyYEZUDIWRVCXWIC-IBGZPJMESA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 131952282
1-(2-phenylethyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51262946
(4S)-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 51940683
(4S)-4-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97117430
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97202475
(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 94149560
1-(2-chlorophenyl)-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 134045069
N-ethyl-2-[4-[(3S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 97274799
5-oxo-N-[4-(piperidine-1-carbonyl)cyclohexyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 169418251
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 97130441) is (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCCN(Cc3cccnc3)CC2)CN1Cc1ccccn1.
What is the InChIKey of (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YEZUDIWRVCXWIC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O2/c28-21-13-19(16-27(21)17-20-6-1-2-8-24-20)22(29)26-10-4-9-25(11-12-26)15-18-5-3-7-23-14-18/h1-3,5-8,14,19H,4,9-13,15-17H2/t19-/m0/s1.
What are the key properties of (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 393.49 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 97130441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).