1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C23H34N6O2 — CID 133108768

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2NNC3CCCCC32)C1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C23H34N6O2/c30-21-15-17(16-29(21)22-19-6-1-2-7-20(19)25-26-22)23(31)28-13-11-27(12-14-28)10-8-18-5-3-4-9-24-18/h3-5,9,17,19-20,22,25-26H,1-2,6-8,10-16H2
InChIKeyQYQZVHSPWTUPEQ-UHFFFAOYSA-N
MW426.57 g/mol
LogP0.61
Rot. Bonds5

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 133108768) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID133108768
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2NNC3CCCCC32)C1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C23H34N6O2/c30-21-15-17(16-29(21)22-19-6-1-2-7-20(19)25-26-22)23(31)28-13-11-27(12-14-28)10-8-18-5-3-4-9-24-18/h3-5,9,17,19-20,22,25-26H,1-2,6-8,10-16H2
InChIKeyQYQZVHSPWTUPEQ-UHFFFAOYSA-N
XLogP0.61
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 133108768) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C(C1CC(=O)N(C2NNC3CCCCC32)C1)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QYQZVHSPWTUPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c30-21-15-17(16-29(21)22-19-6-1-2-7-20(19)25-26-22)23(31)28-13-11-27(12-14-28)10-8-18-5-3-4-9-24-18/h3-5,9,17,19-20,22,25-26H,1-2,6-8,10-16H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 426.57 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 133108768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).