4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H57N9O8S2 — CID 171585933

About 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585933) has the molecular formula C48H57N9O8S2 and a molecular weight of 952.17 g/mol. Its IUPAC name is 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585933
• Molecular Formula: C48H57N9O8S2
• Molecular Weight: 952.17 g/mol
• Exact Mass: 951.38
• IUPAC Name: 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(CN3CC4(CNC4)C3)cs2)C1
• InChI: InChI=1S/C48H57N9O8S2/c1-47(2)9-7-34(40(21-47)44-17-32(27-66-44)24-55-30-48(31-55)28-49-29-48)25-54-11-13-56(14-12-54)35-3-5-39(43(19-35)65-36-18-33-8-10-50-45(33)52-22-36)46(58)53-67(61,62)38-4-6-41(42(20-38)57(59)60)51-23-37-26-63-15-16-64-37/h3-6,8,10,17-20,22,27,37,49,51H,7,9,11-16,21,23-26,28-31H2,1-2H3,(H,50,52)(H,53,58)
• InChIKey: IWBTVGLRSBHCTK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 196.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.17
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585933) is 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(CN3CC4(CNC4)C3)cs2)C1.

What is the InChIKey of 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is IWBTVGLRSBHCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N9O8S2/c1-47(2)9-7-34(40(21-47)44-17-32(27-66-44)24-55-30-48(31-55)28-49-29-48)25-54-11-13-56(14-12-54)35-3-5-39(43(19-35)65-36-18-33-8-10-50-45(33)52-22-36)46(58)53-67(61,62)38-4-6-41(42(20-38)57(59)60)51-23-37-26-63-15-16-64-37/h3-6,8,10,17-20,22,27,37,49,51H,7,9,11-16,21,23-26,28-31H2,1-2H3,(H,50,52)(H,53,58).

What are the key properties of 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 952.17 g/mol, XLogP of 6.46, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).