4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate

C38H38N8O7 — CID 159217972

IUPAC4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate
SMILESCN(C)c1ccc(C(=O)O)c2ccccc12.COC(=O)c1nccnc1N.COC(=O)c1nccnc1NC(=O)c1ccc(N(C)C)c2ccccc12
InChIInChI=1S/C19H18N4O3.C13H13NO2.C6H7N3O2/c1-23(2)15-9-8-14(12-6-4-5-7-13(12)15)18(24)22-17-16(19(25)26-3)20-10-11-21-17;1-14(2)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12;1-11-6(10)4-5(7)9-3-2-8-4/h4-11H,1-3H3,(H,21,22,24);3-8H,1-2H3,(H,15,16);2-3H,1H3,(H2,7,9)
InChIKeyKRHYOOOYVKKULH-UHFFFAOYSA-N
MW718.77 g/mol
LogP5.18
Rot. Bonds7

About 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate

4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate (PubChem CID 159217972) has the molecular formula C38H38N8O7 and a molecular weight of 718.77 g/mol. Its IUPAC name is 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Name4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate
PubChem CID159217972
Molecular FormulaC38H38N8O7
Molecular Weight718.77 g/mol
Exact Mass718.29
IUPAC Name4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate
SMILESCN(C)c1ccc(C(=O)O)c2ccccc12.COC(=O)c1nccnc1N.COC(=O)c1nccnc1NC(=O)c1ccc(N(C)C)c2ccccc12
InChIInChI=1S/C19H18N4O3.C13H13NO2.C6H7N3O2/c1-23(2)15-9-8-14(12-6-4-5-7-13(12)15)18(24)22-17-16(19(25)26-3)20-10-11-21-17;1-14(2)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12;1-11-6(10)4-5(7)9-3-2-8-4/h4-11H,1-3H3,(H,21,22,24);3-8H,1-2H3,(H,15,16);2-3H,1H3,(H2,7,9)
InChIKeyKRHYOOOYVKKULH-UHFFFAOYSA-N
XLogP5.18
TPSA203.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate (CID 159217972) is 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate is CN(C)c1ccc(C(=O)O)c2ccccc12.COC(=O)c1nccnc1N.COC(=O)c1nccnc1NC(=O)c1ccc(N(C)C)c2ccccc12.
What is the InChIKey of 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate?
The InChIKey is KRHYOOOYVKKULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C13H13NO2.C6H7N3O2/c1-23(2)15-9-8-14(12-6-4-5-7-13(12)15)18(24)22-17-16(19(25)26-3)20-10-11-21-17;1-14(2)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12;1-11-6(10)4-5(7)9-3-2-8-4/h4-11H,1-3H3,(H,21,22,24);3-8H,1-2H3,(H,15,16);2-3H,1H3,(H2,7,9).
What are the key properties of 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate?
4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate has a molecular weight of 718.77 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)naphthalene-1-carboxylic acid;methyl 3-aminopyrazine-2-carboxylate;methyl 3-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 159217972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).