4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H45ClN6O6S — CID 166764367

About 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 166764367) has the molecular formula C45H45ClN6O6S and a molecular weight of 833.41 g/mol. Its IUPAC name is 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 166764367
• Molecular Formula: C45H45ClN6O6S
• Molecular Weight: 833.41 g/mol
• Exact Mass: 832.28
• IUPAC Name: 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NSc1ccc(N[C@@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C45H45ClN6O6S/c46-34-5-2-30(3-6-34)38-25-45(14-1-15-45)16-10-33(38)27-51-18-12-29(13-19-51)31-4-8-37(41(23-31)58-35-22-32-11-17-47-43(32)48-26-35)44(53)50-59-36-7-9-39(40(24-36)52(54)55)49-42-28-56-20-21-57-42/h2-9,11-12,17,22-24,26,42,49H,1,10,13-16,18-21,25,27-28H2,(H,47,48)(H,50,53)/t42-/m0/s1
• InChIKey: NLTMLYBNMQOPLJ-WBCKFURZSA-N
• XLogP: 10.04
• TPSA: 143.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.41
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 166764367) is 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NSc1ccc(N[C@@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is NLTMLYBNMQOPLJ-WBCKFURZSA-N. The full InChI is InChI=1S/C45H45ClN6O6S/c46-34-5-2-30(3-6-34)38-25-45(14-1-15-45)16-10-33(38)27-51-18-12-29(13-19-51)31-4-8-37(41(23-31)58-35-22-32-11-17-47-43(32)48-26-35)44(53)50-59-36-7-9-39(40(24-36)52(54)55)49-42-28-56-20-21-57-42/h2-9,11-12,17,22-24,26,42,49H,1,10,13-16,18-21,25,27-28H2,(H,47,48)(H,50,53)/t42-/m0/s1.

What are the key properties of 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 833.41 g/mol, XLogP of 10.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]amino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 166764367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).