(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide

C22H35N5O3 — CID 42342716

About (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide

(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (PubChem CID 42342716) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
• PubChem CID: 42342716
• Molecular Formula: C22H35N5O3
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.27
• IUPAC Name: (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CC1CCCC1)CC2
• InChI: InChI=1S/C22H35N5O3/c1-15(2)20(23-22(29)17-8-12-30-14-17)21-25-24-18-7-9-26(10-11-27(18)21)19(28)13-16-5-3-4-6-16/h15-17,20H,3-14H2,1-2H3,(H,23,29)/t17-,20+/m1/s1
• InChIKey: RLLQHPUKORFODR-XLIONFOSSA-N
• XLogP: 2.09
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?

The IUPAC name of (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (CID 42342716) is (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?

The canonical SMILES for (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CC1CCCC1)CC2.

What is the InChIKey of (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?

The InChIKey is RLLQHPUKORFODR-XLIONFOSSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-15(2)20(23-22(29)17-8-12-30-14-17)21-25-24-18-7-9-26(10-11-27(18)21)19(28)13-16-5-3-4-6-16/h15-17,20H,3-14H2,1-2H3,(H,23,29)/t17-,20+/m1/s1.

What are the key properties of (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?

(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 42342716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).