2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide

C44H43ClN6O7 — CID 90365107

About 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 90365107) has the molecular formula C44H43ClN6O7 and a molecular weight of 803.32 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 90365107
• Molecular Formula: C44H43ClN6O7
• Molecular Weight: 803.32 g/mol
• Exact Mass: 802.29
• IUPAC Name: 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)Cc4c(C)c5ccc(O)c(O)c5oc4=O)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
• InChI: InChI=1S/C44H43ClN6O7/c1-24-32-12-14-37(52)41(55)42(32)58-44(56)33(24)21-39(54)50-17-15-27(16-18-50)29-6-4-5-26(19-29)23-48-38(53)22-35-43(47)51(25(2)46)36-13-11-31(57-3)20-34(36)40(49-35)28-7-9-30(45)10-8-28/h4-14,19-20,27,35,46-47,52,55H,15-18,21-23H2,1-3H3,(H,48,53)/b46-25+,47-43+/t35-/m0/s1
• InChIKey: YDKNFVDEZPBILT-AZMIGTBRSA-N
• XLogP: 6.83
• TPSA: 192.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.32
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 90365107) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)Cc4c(C)c5ccc(O)c(O)c5oc4=O)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.

What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The InChIKey is YDKNFVDEZPBILT-AZMIGTBRSA-N. The full InChI is InChI=1S/C44H43ClN6O7/c1-24-32-12-14-37(52)41(55)42(32)58-44(56)33(24)21-39(54)50-17-15-27(16-18-50)29-6-4-5-26(19-29)23-48-38(53)22-35-43(47)51(25(2)46)36-13-11-31(57-3)20-34(36)40(49-35)28-7-9-30(45)10-8-28/h4-14,19-20,27,35,46-47,52,55H,15-18,21-23H2,1-3H3,(H,48,53)/b46-25+,47-43+/t35-/m0/s1.

What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 803.32 g/mol, XLogP of 6.83, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 90365107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).