7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C29H35N7O2 — CID 58614598

IUPAC7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESC=C(C)N1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4n(C)c5ccccc5n4c3n2)CC1
InChIInChI=1S/C29H35N7O2/c1-20(2)34-16-18-35(19-17-34)24-11-10-21-26(37)25(28(38)30-12-15-33-13-6-7-14-33)29-32(3)22-8-4-5-9-23(22)36(29)27(21)31-24/h4-5,8-11H,1,6-7,12-19H2,2-3H3,(H,30,38)
InChIKeyZJNJAJZLKJGVKB-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.82
Rot. Bonds6

About 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 58614598) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID58614598
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESC=C(C)N1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4n(C)c5ccccc5n4c3n2)CC1
InChIInChI=1S/C29H35N7O2/c1-20(2)34-16-18-35(19-17-34)24-11-10-21-26(37)25(28(38)30-12-15-33-13-6-7-14-33)29-32(3)22-8-4-5-9-23(22)36(29)27(21)31-24/h4-5,8-11H,1,6-7,12-19H2,2-3H3,(H,30,38)
InChIKeyZJNJAJZLKJGVKB-UHFFFAOYSA-N
XLogP2.82
TPSA78.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 58614598) is 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is C=C(C)N1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4n(C)c5ccccc5n4c3n2)CC1.
What is the InChIKey of 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is ZJNJAJZLKJGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-20(2)34-16-18-35(19-17-34)24-11-10-21-26(37)25(28(38)30-12-15-33-13-6-7-14-33)29-32(3)22-8-4-5-9-23(22)36(29)27(21)31-24/h4-5,8-11H,1,6-7,12-19H2,2-3H3,(H,30,38).
What are the key properties of 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 58614598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).