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

C22H37N5O2 — CID 42437845

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

(3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (PubChem CID 42437845) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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-[(1R)-1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
• PubChem CID: 42437845
• Molecular Formula: C22H37N5O2
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.29
• IUPAC Name: (3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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(CC1CCCCC1)CC2
• InChI: InChI=1S/C22H37N5O2/c1-16(2)20(23-22(28)18-9-13-29-15-18)21-25-24-19-8-10-26(11-12-27(19)21)14-17-6-4-3-5-7-17/h16-18,20H,3-15H2,1-2H3,(H,23,28)/t18-,20-/m1/s1
• InChIKey: IFECHVVGWVEMHH-UYAOXDASSA-N
• XLogP: 2.57
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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-[(1R)-1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (CID 42437845) is (3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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-[(1R)-1-[7-(cyclohexylmethyl)-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-[(1R)-1-[7-(cyclohexylmethyl)-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(CC1CCCCC1)CC2.

What is the InChIKey of (3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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 IFECHVVGWVEMHH-UYAOXDASSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-16(2)20(23-22(28)18-9-13-29-15-18)21-25-24-19-8-10-26(11-12-27(19)21)14-17-6-4-3-5-7-17/h16-18,20H,3-15H2,1-2H3,(H,23,28)/t18-,20-/m1/s1.

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

(3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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 403.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-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 42437845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).