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

C21H27N7O2 — CID 91937956

IUPAC1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-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=CC4NC(N)=NC4C=C3)CC1)C2
InChIInChI=1S/C21H27N7O2/c1-12(2)28-17-14(11-23-28)10-21(26-18(17)29)5-7-27(8-6-21)19(30)13-3-4-15-16(9-13)25-20(22)24-15/h3-4,9,11-12,15-16H,5-8,10H2,1-2H3,(H,26,29)(H3,22,24,25)
InChIKeyIHTNHLGRQKBKPP-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.26
Rot. Bonds2

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

1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937956) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937956
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-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=CC4NC(N)=NC4C=C3)CC1)C2
InChIInChI=1S/C21H27N7O2/c1-12(2)28-17-14(11-23-28)10-21(26-18(17)29)5-7-27(8-6-21)19(30)13-3-4-15-16(9-13)25-20(22)24-15/h3-4,9,11-12,15-16H,5-8,10H2,1-2H3,(H,26,29)(H3,22,24,25)
InChIKeyIHTNHLGRQKBKPP-UHFFFAOYSA-N
XLogP0.26
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937956) is 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-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'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-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=CC4NC(N)=NC4C=C3)CC1)C2.
What is the InChIKey of 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is IHTNHLGRQKBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-12(2)28-17-14(11-23-28)10-21(26-18(17)29)5-7-27(8-6-21)19(30)13-3-4-15-16(9-13)25-20(22)24-15/h3-4,9,11-12,15-16H,5-8,10H2,1-2H3,(H,26,29)(H3,22,24,25).
What are the key properties of 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 409.49 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-3a,7a-dihydro-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).