(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C18H19N5O2 — CID 97403076

IUPAC(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(c1ccnnc1)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H19N5O2/c24-17(14-3-6-20-21-9-14)23-11-15-4-7-22(18(25)16(15)12-23)10-13-2-1-5-19-8-13/h1-3,5-6,8-9,15-16H,4,7,10-12H2/t15-,16-/m1/s1
InChIKeyKEAIAWUMDMJXMZ-HZPDHXFCSA-N
MW337.38 g/mol
LogP0.99
Rot. Bonds3

About (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403076) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403076
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(c1ccnnc1)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H19N5O2/c24-17(14-3-6-20-21-9-14)23-11-15-4-7-22(18(25)16(15)12-23)10-13-2-1-5-19-8-13/h1-3,5-6,8-9,15-16H,4,7,10-12H2/t15-,16-/m1/s1
InChIKeyKEAIAWUMDMJXMZ-HZPDHXFCSA-N
XLogP0.99
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403090
(3aS,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403088
2-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915
2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679928
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
(3aS,6aR)-5-[(4-methoxyphenyl)methyl]-2-(pyridazine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125206087
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124810709
(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
CID 155837766
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155845922

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403076) is (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(c1ccnnc1)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is KEAIAWUMDMJXMZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H19N5O2/c24-17(14-3-6-20-21-9-14)23-11-15-4-7-22(18(25)16(15)12-23)10-13-2-1-5-19-8-13/h1-3,5-6,8-9,15-16H,4,7,10-12H2/t15-,16-/m1/s1.
What are the key properties of (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 337.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).