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

C45H46Cl4N8O4 — CID 87544642

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H29Cl2N5O2.C21H17Cl2N3O2/c25-19-1-2-21(26)18(13-19)16-31-8-5-27-23-22(31)14-17(15-28-23)24(32)30-6-3-20(4-7-30)29-9-11-33-12-10-29;22-15-5-6-18(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/h1-2,13-15,20H,3-12,16H2,(H,27,28);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyZEVGRKBKLLCEOJ-UHFFFAOYSA-N
MW904.73 g/mol
LogP8.94
Rot. Bonds8

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 87544642) has the molecular formula C45H46Cl4N8O4 and a molecular weight of 904.73 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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID87544642
Molecular FormulaC45H46Cl4N8O4
Molecular Weight904.73 g/mol
Exact Mass902.24
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H29Cl2N5O2.C21H17Cl2N3O2/c25-19-1-2-21(26)18(13-19)16-31-8-5-27-23-22(31)14-17(15-28-23)24(32)30-6-3-20(4-7-30)29-9-11-33-12-10-29;22-15-5-6-18(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/h1-2,13-15,20H,3-12,16H2,(H,27,28);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyZEVGRKBKLLCEOJ-UHFFFAOYSA-N
XLogP8.94
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.73
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone with MolForge

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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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 87544642) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is ZEVGRKBKLLCEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O2.C21H17Cl2N3O2/c25-19-1-2-21(26)18(13-19)16-31-8-5-27-23-22(31)14-17(15-28-23)24(32)30-6-3-20(4-7-30)29-9-11-33-12-10-29;22-15-5-6-18(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/h1-2,13-15,20H,3-12,16H2,(H,27,28);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).
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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 904.73 g/mol, XLogP of 8.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 87544642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).