[4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone

C51H62ClN7O4S — CID 168923217

About [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone

[4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone (PubChem CID 168923217) has the molecular formula C51H62ClN7O4S and a molecular weight of 904.62 g/mol. Its IUPAC name is [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone
• PubChem CID: 168923217
• Molecular Formula: C51H62ClN7O4S
• Molecular Weight: 904.62 g/mol
• Exact Mass: 903.43
• IUPAC Name: [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone
• SMILES: CC1(CN2CCNCC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)c4ccc(NC(CCNC5C=CCOC5)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)C1
• InChI: InChI=1S/C51H62ClN7O4S/c1-51(37-57-25-23-53-24-26-57)21-19-47(38-9-14-42(52)15-10-38)41(33-51)34-56-27-29-58(30-28-56)45-16-11-39(12-17-45)50(60)40-13-18-48(49(32-40)59(61)62)55-44(36-64-46-7-3-2-4-8-46)20-22-54-43-6-5-31-63-35-43/h2-18,32,43-44,53-55H,19-31,33-37H2,1H3
• InChIKey: NHOLDWCRINAUAA-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 115.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.62
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone?

The IUPAC name of [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone (CID 168923217) is [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone.

What is the SMILES notation for [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone?

The canonical SMILES for [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone is CC1(CN2CCNCC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)c4ccc(NC(CCNC5C=CCOC5)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)C1.

What is the InChIKey of [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone?

The InChIKey is NHOLDWCRINAUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62ClN7O4S/c1-51(37-57-25-23-53-24-26-57)21-19-47(38-9-14-42(52)15-10-38)41(33-51)34-56-27-29-58(30-28-56)45-16-11-39(12-17-45)50(60)40-13-18-48(49(32-40)59(61)62)55-44(36-64-46-7-3-2-4-8-46)20-22-54-43-6-5-31-63-35-43/h2-18,32,43-44,53-55H,19-31,33-37H2,1H3.

What are the key properties of [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone?

[4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone has a molecular weight of 904.62 g/mol, XLogP of 8.66, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2-(4-chlorophenyl)-5-methyl-5-(piperazin-1-ylmethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(3,6-dihydro-2H-pyran-3-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]methanone is sourced from PubChem (CID 168923217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).