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-(2-phenylethyl)piperazin-1-yl]methanone

C48H46Cl4N8O3 — CID 87544890

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-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N5O.C21H17Cl2N3O2/c28-23-6-7-24(29)22(16-23)19-34-11-9-30-26-25(34)17-21(18-31-26)27(35)33-14-12-32(13-15-33)10-8-20-4-2-1-3-5-20;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/h1-7,16-18H,8-15,19H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyIQQKAJASADNKQC-UHFFFAOYSA-N
MW924.76 g/mol
LogP10.01
Rot. Bonds10

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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 87544890) has the molecular formula C48H46Cl4N8O3 and a molecular weight of 924.76 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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID87544890
Molecular FormulaC48H46Cl4N8O3
Molecular Weight924.76 g/mol
Exact Mass922.24
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-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N5O.C21H17Cl2N3O2/c28-23-6-7-24(29)22(16-23)19-34-11-9-30-26-25(34)17-21(18-31-26)27(35)33-14-12-32(13-15-33)10-8-20-4-2-1-3-5-20;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/h1-7,16-18H,8-15,19H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyIQQKAJASADNKQC-UHFFFAOYSA-N
XLogP10.01
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.76
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-1-yl]methanone (CID 87544890) 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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-1-yl]methanone is O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(CCc2ccccc2)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-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is IQQKAJASADNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O.C21H17Cl2N3O2/c28-23-6-7-24(29)22(16-23)19-34-11-9-30-26-25(34)17-21(18-31-26)27(35)33-14-12-32(13-15-33)10-8-20-4-2-1-3-5-20;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/h1-7,16-18H,8-15,19H2,(H,30,31);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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 924.76 g/mol, XLogP of 10.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87544890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).