N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide

C36H42N12O3 — CID 177348718

About N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide

N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 177348718) has the molecular formula C36H42N12O3 and a molecular weight of 690.81 g/mol. Its IUPAC name is N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 177348718
• Molecular Formula: C36H42N12O3
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.35
• IUPAC Name: N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide
• SMILES: CN(CC#N)C(=O)c1cccc(CN2CC(n3ncc4c3CN(C)c3c(NC(/C=C(\N)NC(=O)C5CC5)=C(/N)C(=O)NC5CC5)cccc3-4)C2)n1
• InChI: InChI=1S/C36H42N12O3/c1-45(14-13-37)36(51)28-8-3-5-23(41-28)17-47-18-24(19-47)48-30-20-46(2)33-25(26(30)16-40-48)6-4-7-27(33)43-29(32(39)35(50)42-22-11-12-22)15-31(38)44-34(49)21-9-10-21/h3-8,15-16,21-22,24,43H,9-12,14,17-20,38-39H2,1-2H3,(H,42,50)(H,44,49)/b31-15+,32-29+
• InChIKey: FGNFYWAKUFKCKJ-VLTVJTACSA-N
• XLogP: 1.73
• TPSA: 203.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide (CID 177348718) is N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide is CN(CC#N)C(=O)c1cccc(CN2CC(n3ncc4c3CN(C)c3c(NC(/C=C(\N)NC(=O)C5CC5)=C(/N)C(=O)NC5CC5)cccc3-4)C2)n1.

What is the InChIKey of N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide?

The InChIKey is FGNFYWAKUFKCKJ-VLTVJTACSA-N. The full InChI is InChI=1S/C36H42N12O3/c1-45(14-13-37)36(51)28-8-3-5-23(41-28)17-47-18-24(19-47)48-30-20-46(2)33-25(26(30)16-40-48)6-4-7-27(33)43-29(32(39)35(50)42-22-11-12-22)15-31(38)44-34(49)21-9-10-21/h3-8,15-16,21-22,24,43H,9-12,14,17-20,38-39H2,1-2H3,(H,42,50)(H,44,49)/b31-15+,32-29+.

What are the key properties of N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide?

N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 690.81 g/mol, XLogP of 1.73, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 177348718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).