(1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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

C42H53N5O6 — CID 87137948

About (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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-dimethyl-4-phenylmethoxyphenyl)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 87137948) has the molecular formula C42H53N5O6 and a molecular weight of 723.92 g/mol. Its IUPAC name is (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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-dimethyl-4-phenylmethoxyphenyl)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: 87137948
• Molecular Formula: C42H53N5O6
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.40
• IUPAC Name: (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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: Cc1cc(C[N@+]2(C(=O)[O-])CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(N3CCOCC3)CC2)cc(C)c1OCc1ccccc1
• InChI: InChI=1S/C42H53N5O6/c1-31-26-34(27-32(2)39(31)53-30-33-8-4-3-5-9-33)29-47(41(50)51)22-15-37(46-19-12-35-10-6-7-11-38(35)43-40(46)49)28-42(47,16-23-48)45-17-13-36(14-18-45)44-20-24-52-25-21-44/h3-11,23,26-27,36-37H,12-22,24-25,28-30H2,1-2H3,(H-,43,49,50,51)/t37?,42?,47-/m0/s1
• InChIKey: BGUPMYZRUFHEAT-HPNGEUFMSA-N
• XLogP: 4.88
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
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-dimethyl-4-phenylmethoxyphenyl)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-dimethyl-4-phenylmethoxyphenyl)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 87137948) is (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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-dimethyl-4-phenylmethoxyphenyl)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-dimethyl-4-phenylmethoxyphenyl)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 Cc1cc(C[N@+]2(C(=O)[O-])CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(N3CCOCC3)CC2)cc(C)c1OCc1ccccc1.

What is the InChIKey of (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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 BGUPMYZRUFHEAT-HPNGEUFMSA-N. The full InChI is InChI=1S/C42H53N5O6/c1-31-26-34(27-32(2)39(31)53-30-33-8-4-3-5-9-33)29-47(41(50)51)22-15-37(46-19-12-35-10-6-7-11-38(35)43-40(46)49)28-42(47,16-23-48)45-17-13-36(14-18-45)44-20-24-52-25-21-44/h3-11,23,26-27,36-37H,12-22,24-25,28-30H2,1-2H3,(H-,43,49,50,51)/t37?,42?,47-/m0/s1.

What are the key properties of (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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-dimethyl-4-phenylmethoxyphenyl)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 723.92 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)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 87137948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).