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

C26H32N6O — CID 26278034

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

N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide (PubChem CID 26278034) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
• PubChem CID: 26278034
• Molecular Formula: C26H32N6O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
• SMILES: C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2
• InChI: InChI=1S/C26H32N6O/c1-19(27-26(33)21-10-11-21)25-29-28-24-14-15-31(16-17-32(24)25)18-20-8-12-23(13-9-20)30(2)22-6-4-3-5-7-22/h3-9,12-13,19,21H,10-11,14-18H2,1-2H3,(H,27,33)/t19-/m1/s1
• InChIKey: DSLCARDMFCIFDQ-LJQANCHMSA-N
• XLogP: 3.69
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide (CID 26278034) is N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide is C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2.

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

The InChIKey is DSLCARDMFCIFDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32N6O/c1-19(27-26(33)21-10-11-21)25-29-28-24-14-15-31(16-17-32(24)25)18-20-8-12-23(13-9-20)30(2)22-6-4-3-5-7-22/h3-9,12-13,19,21H,10-11,14-18H2,1-2H3,(H,27,33)/t19-/m1/s1.

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

N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 26278034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).