1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide

C36H45N9O3 — CID 44609919

IUPAC1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide
SMILESCCn1c(NCCN2CCCC2)c(C(=O)NCCN2CCCC2)c(=O)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nc21
InChIInChI=1S/C36H45N9O3/c1-2-45-33-29(13-14-30(42-33)27-9-11-28(12-10-27)41-36(48)40-25-26-8-7-15-37-24-26)32(46)31(34(45)38-16-22-43-18-3-4-19-43)35(47)39-17-23-44-20-5-6-21-44/h7-15,24,38H,2-6,16-23,25H2,1H3,(H,39,47)(H2,40,41,48)
InChIKeyOWEUTKNUTBWLNU-UHFFFAOYSA-N
MW651.82 g/mol
LogP4.13
Rot. Bonds13

About 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide

1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide (PubChem CID 44609919) has the molecular formula C36H45N9O3 and a molecular weight of 651.82 g/mol. Its IUPAC name is 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide
PubChem CID44609919
Molecular FormulaC36H45N9O3
Molecular Weight651.82 g/mol
Exact Mass651.36
IUPAC Name1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide
SMILESCCn1c(NCCN2CCCC2)c(C(=O)NCCN2CCCC2)c(=O)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nc21
InChIInChI=1S/C36H45N9O3/c1-2-45-33-29(13-14-30(42-33)27-9-11-28(12-10-27)41-36(48)40-25-26-8-7-15-37-24-26)32(46)31(34(45)38-16-22-43-18-3-4-19-43)35(47)39-17-23-44-20-5-6-21-44/h7-15,24,38H,2-6,16-23,25H2,1H3,(H,39,47)(H2,40,41,48)
InChIKeyOWEUTKNUTBWLNU-UHFFFAOYSA-N
XLogP4.13
TPSA136.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.82
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide
CID 67436500
2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide
CID 67079913
2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide
CID 67079695
2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 152757189
N-methyl-2-(pyridin-4-ylmethylamino)-6-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]pyridine-3-carboxamide
CID 25234959
2-amino-N-methyl-7-[4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 67079775
5-methyl-4-phenyl-N-(3-piperidin-1-ylpropyl)-1-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]pyrazole-3-carboxamide
CID 71165104
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
CID 90012448
2-ethyl-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 171701221
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
5-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109185798

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide (CID 44609919) is 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide is CCn1c(NCCN2CCCC2)c(C(=O)NCCN2CCCC2)c(=O)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nc21.
What is the InChIKey of 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide?
The InChIKey is OWEUTKNUTBWLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O3/c1-2-45-33-29(13-14-30(42-33)27-9-11-28(12-10-27)41-36(48)40-25-26-8-7-15-37-24-26)32(46)31(34(45)38-16-22-43-18-3-4-19-43)35(47)39-17-23-44-20-5-6-21-44/h7-15,24,38H,2-6,16-23,25H2,1H3,(H,39,47)(H2,40,41,48).
What are the key properties of 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide?
1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide has a molecular weight of 651.82 g/mol, XLogP of 4.13, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 44609919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).