2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide

C32H26Cl2N4O3 — CID 67091849

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide
SMILESNC(=O)c1cccc2ccccc12.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C11H9NO/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-7H,(H2,12,13)
InChIKeyBJXOWUTUGQMCOH-UHFFFAOYSA-N
MW585.49 g/mol
LogP7.12
Rot. Bonds5

About 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide (PubChem CID 67091849) has the molecular formula C32H26Cl2N4O3 and a molecular weight of 585.49 g/mol. Its IUPAC name is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide
PubChem CID67091849
Molecular FormulaC32H26Cl2N4O3
Molecular Weight585.49 g/mol
Exact Mass584.14
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide
SMILESNC(=O)c1cccc2ccccc12.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C11H9NO/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-7H,(H2,12,13)
InChIKeyBJXOWUTUGQMCOH-UHFFFAOYSA-N
XLogP7.12
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide (CID 67091849) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide.
What is the SMILES notation for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide is NC(=O)c1cccc2ccccc12.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.
What is the InChIKey of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide?
The InChIKey is BJXOWUTUGQMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C11H9NO/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-7H,(H2,12,13).
What are the key properties of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide has a molecular weight of 585.49 g/mol, XLogP of 7.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;naphthalene-1-carboxamide is sourced from PubChem (CID 67091849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).