1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one

C21H25ClN6O2 — CID 91937952

IUPAC1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C(Cl)=CNC4N=C3)CC1)C2
InChIInChI=1S/C21H25ClN6O2/c1-12(2)28-17-14(10-25-28)8-21(26-19(17)29)3-5-27(6-4-21)20(30)13-7-15-16(22)11-24-18(15)23-9-13/h7,9-12,15,18,24H,3-6,8H2,1-2H3,(H,26,29)
InChIKeyORBPEPRDUUNUKH-UHFFFAOYSA-N
MW428.92 g/mol
LogP1.75
Rot. Bonds2

About 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one

1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937952) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937952
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C(Cl)=CNC4N=C3)CC1)C2
InChIInChI=1S/C21H25ClN6O2/c1-12(2)28-17-14(10-25-28)8-21(26-19(17)29)3-5-27(6-4-21)20(30)13-7-15-16(22)11-24-18(15)23-9-13/h7,9-12,15,18,24H,3-6,8H2,1-2H3,(H,26,29)
InChIKeyORBPEPRDUUNUKH-UHFFFAOYSA-N
XLogP1.75
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937952) is 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one is CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C(Cl)=CNC4N=C3)CC1)C2.
What is the InChIKey of 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is ORBPEPRDUUNUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-12(2)28-17-14(10-25-28)8-21(26-19(17)29)3-5-27(6-4-21)20(30)13-7-15-16(22)11-24-18(15)23-9-13/h7,9-12,15,18,24H,3-6,8H2,1-2H3,(H,26,29).
What are the key properties of 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 428.92 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloro-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).