tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate

C26H25ClN4O4 — CID 126482737

IUPACtert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1
InChIInChI=1S/C26H25ClN4O4/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18/h4-10,13,15,32H,11-12,28H2,1-3H3
InChIKeyYWTVZOBNUMMEOS-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.95
Rot. Bonds2

About tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate (PubChem CID 126482737) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate
PubChem CID126482737
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Nametert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1
InChIInChI=1S/C26H25ClN4O4/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18/h4-10,13,15,32H,11-12,28H2,1-3H3
InChIKeyYWTVZOBNUMMEOS-UHFFFAOYSA-N
XLogP4.95
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride
CID 157171305
tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 134413097
tert-butyl 8-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 172516603
tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164878698
tert-butyl (5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170095664
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 166816529
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
tert-butyl (1S,5R)-3-[6-chloro-1-[3-(dimethylamino)propyl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744405
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate
CID 170992908
tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171770112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate (CID 126482737) is tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.
What is the InChIKey of tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate?
The InChIKey is YWTVZOBNUMMEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18/h4-10,13,15,32H,11-12,28H2,1-3H3.
What are the key properties of tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 126482737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).