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

C51H60ClN9O8S — CID 146492366

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146492366) has the molecular formula C51H60ClN9O8S and a molecular weight of 994.62 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146492366
• Molecular Formula: C51H60ClN9O8S
• Molecular Weight: 994.62 g/mol
• Exact Mass: 993.40
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@H]1CN(CC[C@@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CCN1C1COC1
• InChI: InChI=1S/C51H60ClN9O8S/c1-33-28-57(18-21-60(33)40-31-67-32-40)15-12-38-30-68-47-25-42(24-45(61(63)64)48(47)55-38)70(65,66)56-50(62)43-9-8-39(23-46(43)69-41-22-35-11-14-53-49(35)54-27-41)59-19-16-58(17-20-59)29-36-10-13-51(2,3)26-44(36)34-4-6-37(52)7-5-34/h4-9,11,14,22-25,27,33,38,40,55H,10,12-13,15-21,26,28-32H2,1-3H3,(H,53,54)(H,56,62)/t33-,38+/m0/s1
• InChIKey: ZIZIJGXIICVTFS-MLZZNZMKSA-N
• XLogP: 7.79
• TPSA: 187.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146492366) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@H]1CN(CC[C@@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CCN1C1COC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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 ZIZIJGXIICVTFS-MLZZNZMKSA-N. The full InChI is InChI=1S/C51H60ClN9O8S/c1-33-28-57(18-21-60(33)40-31-67-32-40)15-12-38-30-68-47-25-42(24-45(61(63)64)48(47)55-38)70(65,66)56-50(62)43-9-8-39(23-46(43)69-41-22-35-11-14-53-49(35)54-27-41)59-19-16-58(17-20-59)29-36-10-13-51(2,3)26-44(36)34-4-6-37(52)7-5-34/h4-9,11,14,22-25,27,33,38,40,55H,10,12-13,15-21,26,28-32H2,1-3H3,(H,53,54)(H,56,62)/t33-,38+/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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 994.62 g/mol, XLogP of 7.79, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]ethyl]-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 146492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).