1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one

C30H31Cl2N5O2 — CID 46907305

IUPAC1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
SMILESO=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C30H31Cl2N5O2/c31-25-6-3-7-26(32)24(25)19-37-27-15-22(16-33-29(27)34-17-28(37)38)20-8-10-21(11-9-20)30(39)36-14-4-5-23(36)18-35-12-1-2-13-35/h3,6-11,15-16,23H,1-2,4-5,12-14,17-19H2,(H,33,34)/t23-/m0/s1
InChIKeySNQUEHZOAZZJIV-QHCPKHFHSA-N
MW564.52 g/mol
LogP5.71
Rot. Bonds6

About 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one

1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 46907305) has the molecular formula C30H31Cl2N5O2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID46907305
Molecular FormulaC30H31Cl2N5O2
Molecular Weight564.52 g/mol
Exact Mass563.19
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
SMILESO=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C30H31Cl2N5O2/c31-25-6-3-7-26(32)24(25)19-37-27-15-22(16-33-29(27)34-17-28(37)38)20-8-10-21(11-9-20)30(39)36-14-4-5-23(36)18-35-12-1-2-13-35/h3,6-11,15-16,23H,1-2,4-5,12-14,17-19H2,(H,33,34)/t23-/m0/s1
InChIKeySNQUEHZOAZZJIV-QHCPKHFHSA-N
XLogP5.71
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one (CID 46907305) is 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one is O=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is SNQUEHZOAZZJIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2/c31-25-6-3-7-26(32)24(25)19-37-27-15-22(16-33-29(27)34-17-28(37)38)20-8-10-21(11-9-20)30(39)36-14-4-5-23(36)18-35-12-1-2-13-35/h3,6-11,15-16,23H,1-2,4-5,12-14,17-19H2,(H,33,34)/t23-/m0/s1.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 564.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 46907305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).