N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide

C64H77N9O — CID 176982837

About N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide

N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide (PubChem CID 176982837) has the molecular formula C64H77N9O and a molecular weight of 988.38 g/mol. Its IUPAC name is N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide
• PubChem CID: 176982837
• Molecular Formula: C64H77N9O
• Molecular Weight: 988.38 g/mol
• Exact Mass: 987.63
• IUPAC Name: N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide
• SMILES: C=C(C)N1CCc2c(c(-c3cccc4cc(-c5ccc(N6CCC7(CCN(c8ccc(C(=O)NC9C(C)(C)C(Cc%10ccc(C#N)c(C(C)C)c%10)C9(C)C)cc8)CC7)CC6)nc5)ncc34)nn2C2CCCCC2)C1
• InChI: InChI=1S/C64H77N9O/c1-42(2)52-35-44(17-18-47(52)38-65)36-57-62(5,6)61(63(57,7)8)68-60(74)45-19-22-49(23-20-45)70-31-26-64(27-32-70)28-33-71(34-29-64)58-24-21-48(39-67-58)55-37-46-13-12-16-51(53(46)40-66-55)59-54-41-72(43(3)4)30-25-56(54)73(69-59)50-14-10-9-11-15-50/h12-13,16-24,35,37,39-40,42,50,57,61H,3,9-11,14-15,25-34,36,41H2,1-2,4-8H3,(H,68,74)
• InChIKey: UBIDWLSBBYZKQL-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 106.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.38
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide?

The IUPAC name of N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide (CID 176982837) is N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide.

What is the SMILES notation for N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide?

The canonical SMILES for N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide is C=C(C)N1CCc2c(c(-c3cccc4cc(-c5ccc(N6CCC7(CCN(c8ccc(C(=O)NC9C(C)(C)C(Cc%10ccc(C#N)c(C(C)C)c%10)C9(C)C)cc8)CC7)CC6)nc5)ncc34)nn2C2CCCCC2)C1.

What is the InChIKey of N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide?

The InChIKey is UBIDWLSBBYZKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77N9O/c1-42(2)52-35-44(17-18-47(52)38-65)36-57-62(5,6)61(63(57,7)8)68-60(74)45-19-22-49(23-20-45)70-31-26-64(27-32-70)28-33-71(34-29-64)58-24-21-48(39-67-58)55-37-46-13-12-16-51(53(46)40-66-55)59-54-41-72(43(3)4)30-25-56(54)73(69-59)50-14-10-9-11-15-50/h12-13,16-24,35,37,39-40,42,50,57,61H,3,9-11,14-15,25-34,36,41H2,1-2,4-8H3,(H,68,74).

What are the key properties of N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide?

N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide has a molecular weight of 988.38 g/mol, XLogP of 13.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-cyano-3-propan-2-ylphenyl)methyl]-2,2,4,4-tetramethylcyclobutyl]-4-[3-[5-[8-(1-cyclohexyl-5-prop-1-en-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]benzamide is sourced from PubChem (CID 176982837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).