1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine

C50H46N10O4 — CID 145475429

About 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine

1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine (PubChem CID 145475429) has the molecular formula C50H46N10O4 and a molecular weight of 850.98 g/mol. Its IUPAC name is 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine.

Molecular Properties

• Compound Name: 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine
• PubChem CID: 145475429
• Molecular Formula: C50H46N10O4
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.37
• IUPAC Name: 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine
• SMILES: C=C(C#CC(N)=O)c1nc(N)c2ccc(-c3ccc(C)nc3)cc2c1C(N)=O.C=C(C#CC(N)=O)c1nc(NCC)c2ccc(C3=CC(C)C=C3)cc2c1C(N)=O.Cc1ccccn1
• InChI: InChI=1S/C23H22N4O2.C21H17N5O2.C6H7N/c1-4-26-23-17-9-8-16(15-7-5-13(2)11-15)12-18(17)20(22(25)29)21(27-23)14(3)6-10-19(24)28;1-11(3-8-17(22)27)19-18(21(24)28)16-9-13(6-7-15(16)20(23)26-19)14-5-4-12(2)25-10-14;1-6-4-2-3-5-7-6/h5,7-9,11-13H,3-4H2,1-2H3,(H2,24,28)(H2,25,29)(H,26,27);4-7,9-10H,1H2,2H3,(H2,22,27)(H2,23,26)(H2,24,28);2-5H,1H3
• InChIKey: XZPCYNDUAPLSLU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 261.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine?

The IUPAC name of 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine (CID 145475429) is 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine.

What is the SMILES notation for 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine?

The canonical SMILES for 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine is C=C(C#CC(N)=O)c1nc(N)c2ccc(-c3ccc(C)nc3)cc2c1C(N)=O.C=C(C#CC(N)=O)c1nc(NCC)c2ccc(C3=CC(C)C=C3)cc2c1C(N)=O.Cc1ccccn1.

What is the InChIKey of 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine?

The InChIKey is XZPCYNDUAPLSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C21H17N5O2.C6H7N/c1-4-26-23-17-9-8-16(15-7-5-13(2)11-15)12-18(17)20(22(25)29)21(27-23)14(3)6-10-19(24)28;1-11(3-8-17(22)27)19-18(21(24)28)16-9-13(6-7-15(16)20(23)26-19)14-5-4-12(2)25-10-14;1-6-4-2-3-5-7-6/h5,7-9,11-13H,3-4H2,1-2H3,(H2,24,28)(H2,25,29)(H,26,27);4-7,9-10H,1H2,2H3,(H2,22,27)(H2,23,26)(H2,24,28);2-5H,1H3.

What are the key properties of 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine?

1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine has a molecular weight of 850.98 g/mol, XLogP of 6.03, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine is sourced from PubChem (CID 145475429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).