3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one

C22H31ClN2O3Si — CID 155629323

IUPAC3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one
SMILESCC(=O)c1c(C)c2cnc(Cl)cc2n([C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)C2)c1=O
InChIInChI=1S/C22H31ClN2O3Si/c1-13-17-12-24-19(23)11-18(17)25(21(27)20(13)14(2)26)15-8-9-16(10-15)28-29(6,7)22(3,4)5/h11-12,15-16H,8-10H2,1-7H3/t15-,16+/m1/s1
InChIKeyLTXRZJHAHPYINY-CVEARBPZSA-N
MW435.04 g/mol
LogP5.68
Rot. Bonds4

About 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one

3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one (PubChem CID 155629323) has the molecular formula C22H31ClN2O3Si and a molecular weight of 435.04 g/mol. Its IUPAC name is 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one
PubChem CID155629323
Molecular FormulaC22H31ClN2O3Si
Molecular Weight435.04 g/mol
Exact Mass434.18
IUPAC Name3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one
SMILESCC(=O)c1c(C)c2cnc(Cl)cc2n([C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)C2)c1=O
InChIInChI=1S/C22H31ClN2O3Si/c1-13-17-12-24-19(23)11-18(17)25(21(27)20(13)14(2)26)15-8-9-16(10-15)28-29(6,7)22(3,4)5/h11-12,15-16H,8-10H2,1-7H3/t15-,16+/m1/s1
InChIKeyLTXRZJHAHPYINY-CVEARBPZSA-N
XLogP5.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.04
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-cyclopentyl-7-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-4-methyl-1,6-naphthyridin-2-one
CID 155210486
tert-butyl 4-[5-[(3-acetyl-1-cyclopentyl-4-methyl-2-oxo-1,6-naphthyridin-7-yl)amino]pyrazin-2-yl]piperidine-1-carboxylate
CID 142374678
3-bromo-7-chloro-1-cyclopropyl-1,6-naphthyridin-2-one
CID 171556438
bis(6-acetyl-8-cyclopentyl-2,5-dimethylpyrido[2,3-d]pyrimidin-7-one);ethane
CID 166112371
3-acetyl-1-cyclopentyl-7-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]pyrazin-2-yl]amino]-4-methyl-1,6-naphthyridin-2-one
CID 146188545
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
6-acetyl-8-cyclopentyl-2,5-dimethylpyrido[2,3-d]pyrimidin-7-one;methanamine
CID 144744641
3-acetyl-1-cyclopentyl-7-[[5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]amino]-4-methyl-1,6-naphthyridin-2-one
CID 175631027
1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazole-4-carboxylic acid
CID 155895758
tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 155219799
5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-3-methylpyridine-2-carboxylic acid
CID 169081409
2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,4,4a,7a,8,9,10,11,11a,14a-dodecahydropentacene-5,7,12,14-tetrone
CID 59165100

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one (CID 155629323) is 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one is CC(=O)c1c(C)c2cnc(Cl)cc2n([C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)C2)c1=O.
What is the InChIKey of 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one?
The InChIKey is LTXRZJHAHPYINY-CVEARBPZSA-N. The full InChI is InChI=1S/C22H31ClN2O3Si/c1-13-17-12-24-19(23)11-18(17)25(21(27)20(13)14(2)26)15-8-9-16(10-15)28-29(6,7)22(3,4)5/h11-12,15-16H,8-10H2,1-7H3/t15-,16+/m1/s1.
What are the key properties of 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one?
3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one has a molecular weight of 435.04 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 155629323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).