N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

C20H29N5O3 — CID 42501448

About N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 42501448) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
• PubChem CID: 42501448
• Molecular Formula: C20H29N5O3
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
• SMILES: COc1cc(O)ccc1CN1CCc2nnc([C@@H](C)NC(=O)C(C)C)n2CC1
• InChI: InChI=1S/C20H29N5O3/c1-13(2)20(27)21-14(3)19-23-22-18-7-8-24(9-10-25(18)19)12-15-5-6-16(26)11-17(15)28-4/h5-6,11,13-14,26H,7-10,12H2,1-4H3,(H,21,27)/t14-/m1/s1
• InChIKey: ZQVKKIATHUPYRC-CQSZACIVSA-N
• XLogP: 1.88
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

The IUPAC name of N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (CID 42501448) is N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

The canonical SMILES for N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is COc1cc(O)ccc1CN1CCc2nnc([C@@H](C)NC(=O)C(C)C)n2CC1.

What is the InChIKey of N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

The InChIKey is ZQVKKIATHUPYRC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13(2)20(27)21-14(3)19-23-22-18-7-8-24(9-10-25(18)19)12-15-5-6-16(26)11-17(15)28-4/h5-6,11,13-14,26H,7-10,12H2,1-4H3,(H,21,27)/t14-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 387.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 42501448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).