(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

C38H53N7O7 — CID 87635693

About (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (PubChem CID 87635693) has the molecular formula C38H53N7O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
• PubChem CID: 87635693
• Molecular Formula: C38H53N7O7
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.40
• IUPAC Name: (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
• SMILES: CONC(=O)CN1CCN(C2CCN(C3(CC=O)CC(N4CCc5ccccc5NC4=O)CC[N@+]3(Cc3cc(C)c(O)c(C)c3)C(=O)[O-])CC2)CC1
• InChI: InChI=1S/C38H53N7O7/c1-27-22-29(23-28(2)35(27)48)26-45(37(50)51)20-11-32(44-15-8-30-6-4-5-7-33(30)39-36(44)49)24-38(45,12-21-46)43-13-9-31(10-14-43)42-18-16-41(17-19-42)25-34(47)40-52-3/h4-7,21-23,31-32H,8-20,24-26H2,1-3H3,(H3-,39,40,47,48,49,50,51)/t32?,38?,45-/m0/s1
• InChIKey: OJJJBDBVVAUCDJ-IJBHXRBPSA-N
• XLogP: 1.97
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (CID 87635693) is (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is CONC(=O)CN1CCN(C2CCN(C3(CC=O)CC(N4CCc5ccccc5NC4=O)CC[N@+]3(Cc3cc(C)c(O)c(C)c3)C(=O)[O-])CC2)CC1.

What is the InChIKey of (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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 OJJJBDBVVAUCDJ-IJBHXRBPSA-N. The full InChI is InChI=1S/C38H53N7O7/c1-27-22-29(23-28(2)35(27)48)26-45(37(50)51)20-11-32(44-15-8-30-6-4-5-7-33(30)39-36(44)49)24-38(45,12-21-46)43-13-9-31(10-14-43)42-18-16-41(17-19-42)25-34(47)40-52-3/h4-7,21-23,31-32H,8-20,24-26H2,1-3H3,(H3-,39,40,47,48,49,50,51)/t32?,38?,45-/m0/s1.

What are the key properties of (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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 719.88 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-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 87635693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).