4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

C50H65N9O8S — CID 176624831

About 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 176624831) has the molecular formula C50H65N9O8S and a molecular weight of 952.19 g/mol. Its IUPAC name is 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 176624831
• Molecular Formula: C50H65N9O8S
• Molecular Weight: 952.19 g/mol
• Exact Mass: 951.47
• IUPAC Name: 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CN(C)C12CCC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7COCCO7)c([N+](=O)[O-])c6)c(N6CCCOc7nc8[nH]ccc8cc76)c5)CC4)CCC(C)(C)C3)(CC1)C2
• InChI: InChI=1S/C50H65N9O8S/c1-48(2)12-10-35(40(29-48)49-13-15-50(33-49,16-14-49)55(3)4)31-56-19-21-57(22-20-56)36-6-8-39(42(27-36)58-18-5-23-67-47-44(58)26-34-11-17-51-45(34)53-47)46(60)54-68(63,64)38-7-9-41(43(28-38)59(61)62)52-30-37-32-65-24-25-66-37/h6-9,11,17,26-28,37,52H,5,10,12-16,18-25,29-33H2,1-4H3,(H,51,53)(H,54,60)
• InChIKey: GURJNNNVVWMKSN-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 187.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.19
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 176624831) is 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is CN(C)C12CCC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7COCCO7)c([N+](=O)[O-])c6)c(N6CCCOc7nc8[nH]ccc8cc76)c5)CC4)CCC(C)(C)C3)(CC1)C2.

What is the InChIKey of 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is GURJNNNVVWMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N9O8S/c1-48(2)12-10-35(40(29-48)49-13-15-50(33-49,16-14-49)55(3)4)31-56-19-21-57(22-20-56)36-6-8-39(42(27-36)58-18-5-23-67-47-44(58)26-34-11-17-51-45(34)53-47)46(60)54-68(63,64)38-7-9-41(43(28-38)59(61)62)52-30-37-32-65-24-25-66-37/h6-9,11,17,26-28,37,52H,5,10,12-16,18-25,29-33H2,1-4H3,(H,51,53)(H,54,60).

What are the key properties of 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 952.19 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 176624831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).