[4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H31Cl2N5O — CID 134291888

About [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134291888) has the molecular formula C29H31Cl2N5O and a molecular weight of 536.51 g/mol. Its IUPAC name is [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 134291888
• Molecular Formula: C29H31Cl2N5O
• Molecular Weight: 536.51 g/mol
• Exact Mass: 535.19
• IUPAC Name: [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2cnc3c(c2)N(c2c(Cl)cccc2Cl)CCN3)cc1)N1CCCC1CN1CCCC1
• InChI: InChI=1S/C29H31Cl2N5O/c30-24-6-3-7-25(31)27(24)36-16-12-32-28-26(36)17-22(18-33-28)20-8-10-21(11-9-20)29(37)35-15-4-5-23(35)19-34-13-1-2-14-34/h3,6-11,17-18,23H,1-2,4-5,12-16,19H2,(H,32,33)
• InChIKey: XOZKMBBJVAHCAL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 134291888) is [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[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)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2cnc3c(c2)N(c2c(Cl)cccc2Cl)CCN3)cc1)N1CCCC1CN1CCCC1.

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

The InChIKey is XOZKMBBJVAHCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O/c30-24-6-3-7-25(31)27(24)36-16-12-32-28-26(36)17-22(18-33-28)20-8-10-21(11-9-20)29(37)35-15-4-5-23(35)19-34-13-1-2-14-34/h3,6-11,17-18,23H,1-2,4-5,12-16,19H2,(H,32,33).

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

[4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 536.51 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2,6-dichlorophenyl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134291888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).