[4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C30H33Cl2N5O2 — CID 87585243

About [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 87585243) has the molecular formula C30H33Cl2N5O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 87585243
• Molecular Formula: C30H33Cl2N5O2
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.20
• IUPAC Name: [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2cnc3c(c2)N(Cc2c(Cl)cccc2Cl)CCN3O)cc1)N1CCCC1CN1CCCC1
• InChI: InChI=1S/C30H33Cl2N5O2/c31-26-6-3-7-27(32)25(26)20-35-15-16-37(39)29-28(35)17-23(18-33-29)21-8-10-22(11-9-21)30(38)36-14-4-5-24(36)19-34-12-1-2-13-34/h3,6-11,17-18,24,39H,1-2,4-5,12-16,19-20H2
• InChIKey: DLDQKPNAHKJKJU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 87585243) is [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2c(Cl)cccc2Cl)CCN3O)cc1)N1CCCC1CN1CCCC1.

What is the InChIKey of [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is DLDQKPNAHKJKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O2/c31-26-6-3-7-27(32)25(26)20-35-15-16-37(39)29-28(35)17-23(18-33-29)21-8-10-22(11-9-21)30(38)36-14-4-5-24(36)19-34-12-1-2-13-34/h3,6-11,17-18,24,39H,1-2,4-5,12-16,19-20H2.

What are the key properties of [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 566.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(2,6-dichlorophenyl)methyl]-4-hydroxy-2,3-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87585243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).