[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

C32H29N5O4 — CID 143740299

IUPAC[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(COC(=O)C3=C(C)N=C4NNN(C)N4C3c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C32H29N5O4/c1-20-28(29(37-32(33-20)34-35-36(37)2)27-10-6-8-24-7-4-5-9-26(24)27)31(39)41-19-21-11-13-22(14-12-21)23-15-17-25(18-16-23)30(38)40-3/h4-18,29,35H,19H2,1-3H3,(H,33,34)
InChIKeyHKEVRPXKONCFIQ-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.89
Rot. Bonds6

About [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 143740299) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID143740299
Molecular FormulaC32H29N5O4
Molecular Weight547.62 g/mol
Exact Mass547.22
IUPAC Name[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(COC(=O)C3=C(C)N=C4NNN(C)N4C3c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C32H29N5O4/c1-20-28(29(37-32(33-20)34-35-36(37)2)27-10-6-8-24-7-4-5-9-26(24)27)31(39)41-19-21-11-13-22(14-12-21)23-15-17-25(18-16-23)30(38)40-3/h4-18,29,35H,19H2,1-3H3,(H,33,34)
InChIKeyHKEVRPXKONCFIQ-UHFFFAOYSA-N
XLogP4.89
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate
CID 143740320
(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 161210724
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate
CID 91074031
(4-methoxycarbonylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 895058
methyl 4-(6-phenylmethoxy-3-pyridinyl)benzoate
CID 58748868
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 143740299) is [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(-c2ccc(COC(=O)C3=C(C)N=C4NNN(C)N4C3c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HKEVRPXKONCFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-20-28(29(37-32(33-20)34-35-36(37)2)27-10-6-8-24-7-4-5-9-26(24)27)31(39)41-19-21-11-13-22(14-12-21)23-15-17-25(18-16-23)30(38)40-3/h4-18,29,35H,19H2,1-3H3,(H,33,34).
What are the key properties of [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 143740299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).