(1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

C33H41Cl2N5O6 — CID 87635968

About (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

(1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (PubChem CID 87635968) has the molecular formula C33H41Cl2N5O6 and a molecular weight of 674.63 g/mol. Its IUPAC name is (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
• PubChem CID: 87635968
• Molecular Formula: C33H41Cl2N5O6
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.24
• IUPAC Name: (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
• SMILES: O=CCC1(N2CCC(N3CCOCC3)CC2)CC(N2CCc3ccccc3NC2=O)CC[N@+]1(Cc1cc(Cl)c(O)c(Cl)c1)C(=O)[O-]
• InChI: InChI=1S/C33H41Cl2N5O6/c34-27-19-23(20-28(35)30(27)42)22-40(32(44)45)15-8-26(39-12-5-24-3-1-2-4-29(24)36-31(39)43)21-33(40,9-16-41)38-10-6-25(7-11-38)37-13-17-46-18-14-37/h1-4,16,19-20,25-26H,5-15,17-18,21-22H2,(H2-,36,42,43,44,45)/t26?,33?,40-/m0/s1
• InChIKey: HBFVOUHHGRPGRR-YLALSCLDSA-N
• XLogP: 3.69
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

The IUPAC name of (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (CID 87635968) is (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate.

What is the SMILES notation for (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

The canonical SMILES for (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is O=CCC1(N2CCC(N3CCOCC3)CC2)CC(N2CCc3ccccc3NC2=O)CC[N@+]1(Cc1cc(Cl)c(O)c(Cl)c1)C(=O)[O-].

What is the InChIKey of (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

The InChIKey is HBFVOUHHGRPGRR-YLALSCLDSA-N. The full InChI is InChI=1S/C33H41Cl2N5O6/c34-27-19-23(20-28(35)30(27)42)22-40(32(44)45)15-8-26(39-12-5-24-3-1-2-4-29(24)36-31(39)43)21-33(40,9-16-41)38-10-6-25(7-11-38)37-13-17-46-18-14-37/h1-4,16,19-20,25-26H,5-15,17-18,21-22H2,(H2-,36,42,43,44,45)/t26?,33?,40-/m0/s1.

What are the key properties of (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

(1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate has a molecular weight of 674.63 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87635968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).