N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C30H38ClN5O4 — CID 123557850

IUPACN-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(CN3CCC(O)C3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O
InChIInChI=1S/C30H38ClN5O4/c1-5-22(31)7-6-20(2)8-11-33-28(39)25-14-24-21(15-34-13-10-23(37)16-34)9-12-32-27(24)36(29(25)40)17-26(38)35-18-30(3,4)19-35/h5-7,9,12,14,23,37H,1,8,10-11,13,15-19H2,2-4H3,(H,33,39)
InChIKeyLLDAZOOXOZBMGK-UHFFFAOYSA-N
MW568.12 g/mol
LogP3.21
Rot. Bonds10

About N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 123557850) has the molecular formula C30H38ClN5O4 and a molecular weight of 568.12 g/mol. Its IUPAC name is N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID123557850
Molecular FormulaC30H38ClN5O4
Molecular Weight568.12 g/mol
Exact Mass567.26
IUPAC NameN-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(CN3CCC(O)C3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O
InChIInChI=1S/C30H38ClN5O4/c1-5-22(31)7-6-20(2)8-11-33-28(39)25-14-24-21(15-34-13-10-23(37)16-34)9-12-32-27(24)36(29(25)40)17-26(38)35-18-30(3,4)19-35/h5-7,9,12,14,23,37H,1,8,10-11,13,15-19H2,2-4H3,(H,33,39)
InChIKeyLLDAZOOXOZBMGK-UHFFFAOYSA-N
XLogP3.21
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.12
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide
CID 123541154
N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 123753704
3-N-[(4-chlorophenyl)methyl]-5-N-(cyclopropylmethyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3,5-dicarboxamide
CID 118137018
5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118135966
3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-N-pyridazin-3-yl-1,8-naphthyridine-3,5-dicarboxamide
CID 71766816
N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6H-isochromeno[4,3-c][1,8]naphthyridine-3-carboxamide
CID 71766635
(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-ol
CID 129494089
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]quinoxaline-5-carboxamide
CID 166244848
2-ethyl-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 91660317
2-[(3R)-3-hydroxypiperidin-1-yl]-N-(quinolin-4-ylmethyl)acetamide
CID 125175300
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249
2-[3-[2-[(2-aminoacetyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-N-[(4-chlorophenyl)methyl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-oxopyrido[2,3-b]pyrazine-7-carboxamide;hydrochloride
CID 170159446

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 123557850) is N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide is C=CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(CN3CCC(O)C3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O.
What is the InChIKey of N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is LLDAZOOXOZBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O4/c1-5-22(31)7-6-20(2)8-11-33-28(39)25-14-24-21(15-34-13-10-23(37)16-34)9-12-32-27(24)36(29(25)40)17-26(38)35-18-30(3,4)19-35/h5-7,9,12,14,23,37H,1,8,10-11,13,15-19H2,2-4H3,(H,33,39).
What are the key properties of N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 568.12 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-methylocta-3,5,7-trienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 123557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).