4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H56ClN7O9S — CID 146472650

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472650) has the molecular formula C49H56ClN7O9S and a molecular weight of 954.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472650
• Molecular Formula: C49H56ClN7O9S
• Molecular Weight: 954.55 g/mol
• Exact Mass: 953.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COC1CCC(OCC2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CC1
• InChI: InChI=1S/C49H56ClN7O9S/c1-49(2)16-14-41(31-4-6-34(50)7-5-31)33(26-49)28-55-18-20-56(21-19-55)36-8-13-42(44(23-36)66-39-22-32-15-17-51-47(32)52-27-39)48(58)54-67(61,62)40-24-43(57(59)60)46-45(25-40)65-30-35(53-46)29-64-38-11-9-37(63-3)10-12-38/h4-8,13,15,17,22-25,27,35,37-38,53H,9-12,14,16,18-21,26,28-30H2,1-3H3,(H,51,52)(H,54,58)
• InChIKey: HAWAEACPBMXLHS-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 190.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.55
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472650) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COC1CCC(OCC2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is HAWAEACPBMXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN7O9S/c1-49(2)16-14-41(31-4-6-34(50)7-5-31)33(26-49)28-55-18-20-56(21-19-55)36-8-13-42(44(23-36)66-39-22-32-15-17-51-47(32)52-27-39)48(58)54-67(61,62)40-24-43(57(59)60)46-45(25-40)65-30-35(53-46)29-64-38-11-9-37(63-3)10-12-38/h4-8,13,15,17,22-25,27,35,37-38,53H,9-12,14,16,18-21,26,28-30H2,1-3H3,(H,51,52)(H,54,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 954.55 g/mol, XLogP of 8.97, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146472650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).