(3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C18H22N4O — CID 124821049

IUPAC(3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCn1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2ccccc2)cn1
InChIInChI=1S/C18H22N4O/c1-20-12-14(11-19-20)13-21-10-9-17-16(21)7-8-18(23)22(17)15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13H2,1H3/t16-,17-/m1/s1
InChIKeyVSCWLYYYACWEDT-IAGOWNOFSA-N
MW310.40 g/mol
LogP2.19
Rot. Bonds3

About (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124821049) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124821049
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCn1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2ccccc2)cn1
InChIInChI=1S/C18H22N4O/c1-20-12-14(11-19-20)13-21-10-9-17-16(21)7-8-18(23)22(17)15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13H2,1H3/t16-,17-/m1/s1
InChIKeyVSCWLYYYACWEDT-IAGOWNOFSA-N
XLogP2.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124821049) is (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cn1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2ccccc2)cn1.
What is the InChIKey of (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is VSCWLYYYACWEDT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N4O/c1-20-12-14(11-19-20)13-21-10-9-17-16(21)7-8-18(23)22(17)15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124821049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).