(3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

C29H34ClN7O2 — CID 166542600

About (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

(3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 166542600) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 166542600
• Molecular Formula: C29H34ClN7O2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.25
• IUPAC Name: (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(N4CC[C@@H]5C(=O)N(C)C[C@@H]5C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C29H34ClN7O2/c1-5-23(38)36-14-29(15-36)9-19(10-29)37-17(3)24(25-21-11-31-32-22(21)8-16(2)26(25)30)27(33-37)35-7-6-20-18(13-35)12-34(4)28(20)39/h5,8,11,18-20H,1,6-7,9-10,12-15H2,2-4H3,(H,31,32)/t18-,20+/m1/s1
• InChIKey: KGFRJMPOYHMMHU-QUCCMNQESA-N
• XLogP: 3.96
• TPSA: 90.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (CID 166542600) is (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is C=CC(=O)N1CC2(CC(n3nc(N4CC[C@@H]5C(=O)N(C)C[C@@H]5C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is KGFRJMPOYHMMHU-QUCCMNQESA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-5-23(38)36-14-29(15-36)9-19(10-29)37-17(3)24(25-21-11-31-32-22(21)8-16(2)26(25)30)27(33-37)35-7-6-20-18(13-35)12-34(4)28(20)39/h5,8,11,18-20H,1,6-7,9-10,12-15H2,2-4H3,(H,31,32)/t18-,20+/m1/s1.

What are the key properties of (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?

(3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 548.09 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166542600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).