1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride

C27H36Cl3N5O — CID 172700533

About 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride

1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride (PubChem CID 172700533) has the molecular formula C27H36Cl3N5O and a molecular weight of 552.98 g/mol. Its IUPAC name is 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride.

Molecular Properties

• Compound Name: 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride
• PubChem CID: 172700533
• Molecular Formula: C27H36Cl3N5O
• Molecular Weight: 552.98 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride
• SMILES: Cl.Cl.Cl.O=C(CCN1CCCCC1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
• InChI: InChI=1S/C27H33N5O.3ClH/c33-27(11-14-30-12-5-2-6-13-30)32-16-15-31(20-25-18-28-21-29-25)26-10-9-23(17-24(26)19-32)22-7-3-1-4-8-22;;;/h1,3-4,7-10,17-18,21H,2,5-6,11-16,19-20H2,(H,28,29);3*1H
• InChIKey: CXCLQPQCWVWXSM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 55.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride?

The IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride (CID 172700533) is 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride.

What is the SMILES notation for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride?

The canonical SMILES for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride is Cl.Cl.Cl.O=C(CCN1CCCCC1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.

What is the InChIKey of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride?

The InChIKey is CXCLQPQCWVWXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O.3ClH/c33-27(11-14-30-12-5-2-6-13-30)32-16-15-31(20-25-18-28-21-29-25)26-10-9-23(17-24(26)19-32)22-7-3-1-4-8-22;;;/h1,3-4,7-10,17-18,21H,2,5-6,11-16,19-20H2,(H,28,29);3*1H.

What are the key properties of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride?

1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride has a molecular weight of 552.98 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride is sourced from PubChem (CID 172700533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).