7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one

C29H30Cl3N3O — CID 22647986

IUPAC7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
SMILESCCC(CCNC(C)(C)C)c1cc2c(ccc(=O)n2-c2c(Cl)cccc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C29H30Cl3N3O/c1-5-18(15-16-33-29(2,3)4)24-17-25-20(27(34-24)19-9-6-7-10-21(19)30)13-14-26(36)35(25)28-22(31)11-8-12-23(28)32/h6-14,17-18,33H,5,15-16H2,1-4H3
InChIKeyJAWRVVVYYVIBJW-UHFFFAOYSA-N
MW542.94 g/mol
LogP8.28
Rot. Bonds7

About 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one

7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one (PubChem CID 22647986) has the molecular formula C29H30Cl3N3O and a molecular weight of 542.94 g/mol. Its IUPAC name is 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
PubChem CID22647986
Molecular FormulaC29H30Cl3N3O
Molecular Weight542.94 g/mol
Exact Mass541.15
IUPAC Name7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
SMILESCCC(CCNC(C)(C)C)c1cc2c(ccc(=O)n2-c2c(Cl)cccc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C29H30Cl3N3O/c1-5-18(15-16-33-29(2,3)4)24-17-25-20(27(34-24)19-9-6-7-10-21(19)30)13-14-26(36)35(25)28-22(31)11-8-12-23(28)32/h6-14,17-18,33H,5,15-16H2,1-4H3
InChIKeyJAWRVVVYYVIBJW-UHFFFAOYSA-N
XLogP8.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-morpholin-4-ylcyclopentyl)methylamino]-1,6-naphthyridin-2-one
CID 23532734
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one
CID 23532810
7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
CID 142802824
4-(2-chlorophenyl)-2-methylsulfonyl-8-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 10158211
1-(2,6-dichlorophenyl)quinolin-2-one
CID 142155853
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 10947695
7-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one;hydrochloride
CID 160849468
7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophenyl)-5-(3-phosphanylphenyl)quinolin-2-one
CID 142155920
7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophenyl)-5-(3,4-difluorophenyl)quinolin-2-one
CID 23532577
1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
CID 59672249
4,6-dichloro-5-(2-chlorophenyl)-2-pentan-3-ylpyrimidine
CID 79439039
6-bromo-4-(2-chlorophenyl)-1-methylquinazolin-2-one
CID 4713933

Frequently Asked Questions

What is the IUPAC name of 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The IUPAC name of 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one (CID 22647986) is 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The canonical SMILES for 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one is CCC(CCNC(C)(C)C)c1cc2c(ccc(=O)n2-c2c(Cl)cccc2Cl)c(-c2ccccc2Cl)n1.
What is the InChIKey of 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The InChIKey is JAWRVVVYYVIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N3O/c1-5-18(15-16-33-29(2,3)4)24-17-25-20(27(34-24)19-9-6-7-10-21(19)30)13-14-26(36)35(25)28-22(31)11-8-12-23(28)32/h6-14,17-18,33H,5,15-16H2,1-4H3.
What are the key properties of 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one has a molecular weight of 542.94 g/mol, XLogP of 8.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(tert-butylamino)pentan-3-yl]-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 22647986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).