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

C34H33Cl2N5O3 — CID 67091803

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

3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 67091803) has the molecular formula C34H33Cl2N5O3 and a molecular weight of 630.58 g/mol. Its IUPAC name is 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
• PubChem CID: 67091803
• Molecular Formula: C34H33Cl2N5O3
• Molecular Weight: 630.58 g/mol
• Exact Mass: 629.20
• IUPAC Name: 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
• SMILES: NC(=O)C1CC(c2cccc(C(=O)O)c2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CCN1Cc1ccccc1
• InChI: InChI=1S/C34H33Cl2N5O3/c35-25-9-10-28(36)24(15-25)20-41-14-12-38-33-30(41)17-23(18-39-33)31-26(7-4-8-27(31)34(43)44)22-11-13-40(29(16-22)32(37)42)19-21-5-2-1-3-6-21/h1-10,15,17-18,22,29H,11-14,16,19-20H2,(H2,37,42)(H,38,39)(H,43,44)
• InChIKey: QAADKTLBCZYLRC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 111.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

The IUPAC name of 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 67091803) is 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-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 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

The canonical SMILES for 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is NC(=O)C1CC(c2cccc(C(=O)O)c2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CCN1Cc1ccccc1.

What is the InChIKey of 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

The InChIKey is QAADKTLBCZYLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N5O3/c35-25-9-10-28(36)24(15-25)20-41-14-12-38-33-30(41)17-23(18-39-33)31-26(7-4-8-27(31)34(43)44)22-11-13-40(29(16-22)32(37)42)19-21-5-2-1-3-6-21/h1-10,15,17-18,22,29H,11-14,16,19-20H2,(H2,37,42)(H,38,39)(H,43,44).

What are the key properties of 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 630.58 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-2-carbamoylpiperidin-4-yl)-2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 67091803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).