N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide

C20H26ClN5O4 — CID 26275540

About N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide

N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (PubChem CID 26275540) has the molecular formula C20H26ClN5O4 and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
• PubChem CID: 26275540
• Molecular Formula: C20H26ClN5O4
• Molecular Weight: 435.91 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
• SMILES: COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2
• InChI: InChI=1S/C20H26ClN5O4/c1-13(22-19(27)4-8-28-2)20-24-23-18-3-5-25(6-7-26(18)20)11-14-9-16-17(10-15(14)21)30-12-29-16/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,27)/t13-/m0/s1
• InChIKey: IVOYWWUTXBQTFL-ZDUSSCGKSA-N
• XLogP: 1.93
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.91
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?

The IUPAC name of N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (CID 26275540) is N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide.

What is the SMILES notation for N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?

The canonical SMILES for N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide is COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2.

What is the InChIKey of N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?

The InChIKey is IVOYWWUTXBQTFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26ClN5O4/c1-13(22-19(27)4-8-28-2)20-24-23-18-3-5-25(6-7-26(18)20)11-14-9-16-17(10-15(14)21)30-12-29-16/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,27)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?

N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide has a molecular weight of 435.91 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide is sourced from PubChem (CID 26275540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).