(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

C19H23N3O2 — CID 95532445

IUPAC(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)CN1Cc1ccccn1
InChIInChI=1S/C19H23N3O2/c23-18-9-16(12-21(18)13-17-7-3-4-8-20-17)19(24)22-10-14-5-1-2-6-15(14)11-22/h1-4,7-8,14-16H,5-6,9-13H2/t14-,15+,16-/m0/s1
InChIKeyBPNMHZQTAREYFN-XHSDSOJGSA-N
MW325.41 g/mol
LogP1.85
Rot. Bonds3

About (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 95532445) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
PubChem CID95532445
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)CN1Cc1ccccn1
InChIInChI=1S/C19H23N3O2/c23-18-9-16(12-21(18)13-17-7-3-4-8-20-17)19(24)22-10-14-5-1-2-6-15(14)11-22/h1-4,7-8,14-16H,5-6,9-13H2/t14-,15+,16-/m0/s1
InChIKeyBPNMHZQTAREYFN-XHSDSOJGSA-N
XLogP1.85
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 97275458
(4S)-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
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1-butyl-4-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
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(4R)-1-(pyridin-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 96783398
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
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(4S)-4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 95532445) is (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)CN1Cc1ccccn1.
What is the InChIKey of (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is BPNMHZQTAREYFN-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-18-9-16(12-21(18)13-17-7-3-4-8-20-17)19(24)22-10-14-5-1-2-6-15(14)11-22/h1-4,7-8,14-16H,5-6,9-13H2/t14-,15+,16-/m0/s1.
What are the key properties of (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 325.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 95532445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).