2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C31H36N8O2 — CID 122692051

IUPAC2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCCC1CCNC(=O)c1c(=O)c2ccc(N3CCC(C4=CNCC=N4)C3)nc2n2c3ccccc3n(C)c12
InChIInChI=1S/C31H36N8O2/c1-36-16-5-6-21(36)11-13-34-30(41)27-28(40)22-9-10-26(38-17-12-20(19-38)23-18-32-14-15-33-23)35-29(22)39-25-8-4-3-7-24(25)37(2)31(27)39/h3-4,7-10,15,18,20-21,32H,5-6,11-14,16-17,19H2,1-2H3,(H,34,41)
InChIKeyLDTNIYYASWCNEN-UHFFFAOYSA-N
MW552.68 g/mol
LogP2.90
Rot. Bonds6

About 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 122692051) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID122692051
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCCC1CCNC(=O)c1c(=O)c2ccc(N3CCC(C4=CNCC=N4)C3)nc2n2c3ccccc3n(C)c12
InChIInChI=1S/C31H36N8O2/c1-36-16-5-6-21(36)11-13-34-30(41)27-28(40)22-9-10-26(38-17-12-20(19-38)23-18-32-14-15-33-23)35-29(22)39-25-8-4-3-7-24(25)37(2)31(27)39/h3-4,7-10,15,18,20-21,32H,5-6,11-14,16-17,19H2,1-2H3,(H,34,41)
InChIKeyLDTNIYYASWCNEN-UHFFFAOYSA-N
XLogP2.90
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 122692051) is 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is CN1CCCC1CCNC(=O)c1c(=O)c2ccc(N3CCC(C4=CNCC=N4)C3)nc2n2c3ccccc3n(C)c12.
What is the InChIKey of 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is LDTNIYYASWCNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-36-16-5-6-21(36)11-13-34-30(41)27-28(40)22-9-10-26(38-17-12-20(19-38)23-18-32-14-15-33-23)35-29(22)39-25-8-4-3-7-24(25)37(2)31(27)39/h3-4,7-10,15,18,20-21,32H,5-6,11-14,16-17,19H2,1-2H3,(H,34,41).
What are the key properties of 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 122692051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).