5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

C20H37N9O2 — CID 162450594

About 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 162450594) has the molecular formula C20H37N9O2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 162450594
• Molecular Formula: C20H37N9O2
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.31
• IUPAC Name: 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: CN(CCC1NNNN1)C(=O)C1NNC2CCN(C(=O)C3CC4CCCCC4N3)CC21
• InChI: InChI=1S/C20H37N9O2/c1-28(8-7-17-23-26-27-24-17)20(31)18-13-11-29(9-6-15(13)22-25-18)19(30)16-10-12-4-2-3-5-14(12)21-16/h12-18,21-27H,2-11H2,1H3
• InChIKey: JNIJZYSBBKRMPS-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 124.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide (CID 162450594) is 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide is CN(CCC1NNNN1)C(=O)C1NNC2CCN(C(=O)C3CC4CCCCC4N3)CC21.

What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is JNIJZYSBBKRMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N9O2/c1-28(8-7-17-23-26-27-24-17)20(31)18-13-11-29(9-6-15(13)22-25-18)19(30)16-10-12-4-2-3-5-14(12)21-16/h12-18,21-27H,2-11H2,1H3.

What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 435.58 g/mol, XLogP of -2.11, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-methyl-N-[2-(tetrazolidin-5-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 162450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).