4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

C61H59N9O3 — CID 178031780

About 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 178031780) has the molecular formula C61H59N9O3 and a molecular weight of 966.20 g/mol. Its IUPAC name is 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 178031780
• Molecular Formula: C61H59N9O3
• Molecular Weight: 966.20 g/mol
• Exact Mass: 965.47
• IUPAC Name: 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: C=CC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3nc4c(cc3-c3ccccc3)OCC(c3ccc(-c5cc6c(nc5-c5ccc(CN7CCN(c8ccnc(C#N)n8)CC7)cc5)CCCC6)cc3)O4)cc1)C2
• InChI: InChI=1S/C61H59N9O3/c1-2-57(71)70-28-25-61(26-29-70)40-68(41-61)38-43-14-18-48(19-15-43)59-51(44-8-4-3-5-9-44)35-53-60(66-59)73-54(39-72-53)46-22-20-45(21-23-46)50-34-49-10-6-7-11-52(49)64-58(50)47-16-12-42(13-17-47)37-67-30-32-69(33-31-67)56-24-27-63-55(36-62)65-56/h2-5,8-9,12-24,27,34-35,54H,1,6-7,10-11,25-26,28-33,37-41H2
• InChIKey: UQADVDXVAJYESS-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 123.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.20
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 178031780) is 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is C=CC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3nc4c(cc3-c3ccccc3)OCC(c3ccc(-c5cc6c(nc5-c5ccc(CN7CCN(c8ccnc(C#N)n8)CC7)cc5)CCCC6)cc3)O4)cc1)C2.

What is the InChIKey of 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The InChIKey is UQADVDXVAJYESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59N9O3/c1-2-57(71)70-28-25-61(26-29-70)40-68(41-61)38-43-14-18-48(19-15-43)59-51(44-8-4-3-5-9-44)35-53-60(66-59)73-54(39-72-53)46-22-20-45(21-23-46)50-34-49-10-6-7-11-52(49)64-58(50)47-16-12-42(13-17-47)37-67-30-32-69(33-31-67)56-24-27-63-55(36-62)65-56/h2-5,8-9,12-24,27,34-35,54H,1,6-7,10-11,25-26,28-33,37-41H2.

What are the key properties of 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 966.20 g/mol, XLogP of 10.13, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-[4-[7-phenyl-6-[4-[(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-5,6,7,8-tetrahydroquinolin-2-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 178031780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).