methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate

C23H28N4O4 — CID 121454245

IUPACmethyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c(C)c1
InChIInChI=1S/C23H28N4O4/c1-14-13-16(23(29)30-4)5-6-18(14)24-20-8-7-19-21(25-20)27(15(2)22(28)26(19)3)17-9-11-31-12-10-17/h5-8,13,15,17H,9-12H2,1-4H3,(H,24,25)/t15-/m1/s1
InChIKeyDBNQJOVTDVCSQQ-OAHLLOKOSA-N
MW424.50 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate

methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate (PubChem CID 121454245) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate
PubChem CID121454245
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namemethyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c(C)c1
InChIInChI=1S/C23H28N4O4/c1-14-13-16(23(29)30-4)5-6-18(14)24-20-8-7-19-21(25-20)27(15(2)22(28)26(19)3)17-9-11-31-12-10-17/h5-8,13,15,17H,9-12H2,1-4H3,(H,24,25)/t15-/m1/s1
InChIKeyDBNQJOVTDVCSQQ-OAHLLOKOSA-N
XLogP3.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate (CID 121454245) is methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate is COC(=O)c1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c(C)c1.
What is the InChIKey of methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate?
The InChIKey is DBNQJOVTDVCSQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-13-16(23(29)30-4)5-6-18(14)24-20-8-7-19-21(25-20)27(15(2)22(28)26(19)3)17-9-11-31-12-10-17/h5-8,13,15,17H,9-12H2,1-4H3,(H,24,25)/t15-/m1/s1.
What are the key properties of methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate?
methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate has a molecular weight of 424.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate is sourced from PubChem (CID 121454245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).