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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C45H46Cl4N8O3 — CID 68705240

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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 68705240) has the molecular formula C45H46Cl4N8O3 and a molecular weight of 888.73 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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 68705240
• Molecular Formula: C45H46Cl4N8O3
• Molecular Weight: 888.73 g/mol
• Exact Mass: 886.24
• IUPAC Name: 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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C24H29Cl2N5O.C21H17Cl2N3O2/c25-19-5-6-21(26)18(12-19)15-30-11-7-27-23-22(30)13-17(14-28-23)24(32)31-10-3-4-20(31)16-29-8-1-2-9-29;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/h5-6,12-14,20H,1-4,7-11,15-16H2,(H,27,28);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)/t20-;/m0./s1
• InChIKey: WXJHTOQEKJQAMF-BDQAORGHSA-N
• XLogP: 9.71
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.73
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 68705240) 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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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[C@H]1CN1CCCC1.

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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is WXJHTOQEKJQAMF-BDQAORGHSA-N. The full InChI is InChI=1S/C24H29Cl2N5O.C21H17Cl2N3O2/c25-19-5-6-21(26)18(12-19)15-30-11-7-27-23-22(30)13-17(14-28-23)24(32)31-10-3-4-20(31)16-29-8-1-2-9-29;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/h5-6,12-14,20H,1-4,7-11,15-16H2,(H,27,28);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)/t20-;/m0./s1.

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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 888.73 g/mol, XLogP of 9.71, 9 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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68705240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).