N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride

C32H31Cl2N5O2 — CID 11606761

About N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride (PubChem CID 11606761) has the molecular formula C32H31Cl2N5O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride
• PubChem CID: 11606761
• Molecular Formula: C32H31Cl2N5O2
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.19
• IUPAC Name: N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride
• SMILES: Cc1cccc(C(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCN(C(=O)c2cccc4ccccc24)C3)c1.Cl.Cl
• InChI: InChI=1S/C32H29N5O2.2ClH/c1-22-6-4-9-24(16-22)31(38)35-26-13-12-25-19-37(15-14-36(30(25)17-26)20-27-18-33-21-34-27)32(39)29-11-5-8-23-7-2-3-10-28(23)29;;/h2-13,16-18,21H,14-15,19-20H2,1H3,(H,33,34)(H,35,38);2*1H
• InChIKey: PHMHKOZZNURCJG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride?

The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride (CID 11606761) is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride.

What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride?

The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride is Cc1cccc(C(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCN(C(=O)c2cccc4ccccc24)C3)c1.Cl.Cl.

What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride?

The InChIKey is PHMHKOZZNURCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2.2ClH/c1-22-6-4-9-24(16-22)31(38)35-26-13-12-25-19-37(15-14-36(30(25)17-26)20-27-18-33-21-34-27)32(39)29-11-5-8-23-7-2-3-10-28(23)29;;/h2-13,16-18,21H,14-15,19-20H2,1H3,(H,33,34)(H,35,38);2*1H.

What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride?

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride has a molecular weight of 588.54 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride is sourced from PubChem (CID 11606761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).