(3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide

C19H31N5O2 — CID 96580100

About (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide

(3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide (PubChem CID 96580100) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide
• PubChem CID: 96580100
• Molecular Formula: C19H31N5O2
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.25
• IUPAC Name: (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide
• SMILES: CN(C)C(=O)N1CCCC[C@@H](NC(=O)CCc2n[nH]c3c2CCCC3)C1
• InChI: InChI=1S/C19H31N5O2/c1-23(2)19(26)24-12-6-5-7-14(13-24)20-18(25)11-10-17-15-8-3-4-9-16(15)21-22-17/h14H,3-13H2,1-2H3,(H,20,25)(H,21,22)/t14-/m1/s1
• InChIKey: ZUMYLTQAMLOBSD-CQSZACIVSA-N
• XLogP: 1.87
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide?

The IUPAC name of (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide (CID 96580100) is (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide.

What is the SMILES notation for (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide?

The canonical SMILES for (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide is CN(C)C(=O)N1CCCC[C@@H](NC(=O)CCc2n[nH]c3c2CCCC3)C1.

What is the InChIKey of (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide?

The InChIKey is ZUMYLTQAMLOBSD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-23(2)19(26)24-12-6-5-7-14(13-24)20-18(25)11-10-17-15-8-3-4-9-16(15)21-22-17/h14H,3-13H2,1-2H3,(H,20,25)(H,21,22)/t14-/m1/s1.

What are the key properties of (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide?

(3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoylamino]azepane-1-carboxamide is sourced from PubChem (CID 96580100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).