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

C48H45Cl4N7O3 — CID 87265052

IUPAC(4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H28Cl2N4O.C21H17Cl2N3O2/c28-23-6-7-24(29)22(15-23)18-33-13-10-30-26-25(33)16-21(17-31-26)27(34)32-11-8-20(9-12-32)14-19-4-2-1-3-5-19;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/h1-7,15-17,20H,8-14,18H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyBFPFJTGBCGETPW-UHFFFAOYSA-N
MW909.75 g/mol
LogP11.10
Rot. Bonds9

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

(4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 87265052) has the molecular formula C48H45Cl4N7O3 and a molecular weight of 909.75 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID87265052
Molecular FormulaC48H45Cl4N7O3
Molecular Weight909.75 g/mol
Exact Mass907.23
IUPAC Name(4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H28Cl2N4O.C21H17Cl2N3O2/c28-23-6-7-24(29)22(15-23)18-33-13-10-30-26-25(33)16-21(17-31-26)27(34)32-11-8-20(9-12-32)14-19-4-2-1-3-5-19;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/h1-7,15-17,20H,8-14,18H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyBFPFJTGBCGETPW-UHFFFAOYSA-N
XLogP11.10
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.75
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 87265052) is (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is BFPFJTGBCGETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O.C21H17Cl2N3O2/c28-23-6-7-24(29)22(15-23)18-33-13-10-30-26-25(33)16-21(17-31-26)27(34)32-11-8-20(9-12-32)14-19-4-2-1-3-5-19;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/h1-7,15-17,20H,8-14,18H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).
What are the key properties of (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
(4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 909.75 g/mol, XLogP of 11.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 87265052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).