6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one

C34H38N6O2 — CID 57268570

IUPAC6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCCCCC1Nc2ccc(C3CCC4CCCC4O3)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H38N6O2/c1-2-3-11-32-35-29-18-16-25(31-19-17-24-7-6-10-30(24)42-31)20-28(29)34(41)40(32)21-22-12-14-23(15-13-22)26-8-4-5-9-27(26)33-36-38-39-37-33/h4-5,8-9,12-16,18,20,24,30-32,35H,2-3,6-7,10-11,17,19,21H2,1H3,(H,36,37,38,39)
InChIKeyHDGNQSIGYDGJCR-UHFFFAOYSA-N
MW562.72 g/mol
LogP7.14
Rot. Bonds8

About 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one

6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 57268570) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID57268570
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCCCCC1Nc2ccc(C3CCC4CCCC4O3)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H38N6O2/c1-2-3-11-32-35-29-18-16-25(31-19-17-24-7-6-10-30(24)42-31)20-28(29)34(41)40(32)21-22-12-14-23(15-13-22)26-8-4-5-9-27(26)33-36-38-39-37-33/h4-5,8-9,12-16,18,20,24,30-32,35H,2-3,6-7,10-11,17,19,21H2,1H3,(H,36,37,38,39)
InChIKeyHDGNQSIGYDGJCR-UHFFFAOYSA-N
XLogP7.14
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1,4-dibutyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-2-one
CID 70234168
ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 54711708
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde
CID 23720940
disodium;hydride;methyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 173336294
disodium;ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate;hydride
CID 173336370
4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydropyrimidin-6-one
CID 67903184
2-(2-cyclohexylethyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202044
5,5-dimethyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67903159
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
CID 67838065
2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one
CID 175850730
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one (CID 57268570) is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one is CCCCC1Nc2ccc(C3CCC4CCCC4O3)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is HDGNQSIGYDGJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-2-3-11-32-35-29-18-16-25(31-19-17-24-7-6-10-30(24)42-31)20-28(29)34(41)40(32)21-22-12-14-23(15-13-22)26-8-4-5-9-27(26)33-36-38-39-37-33/h4-5,8-9,12-16,18,20,24,30-32,35H,2-3,6-7,10-11,17,19,21H2,1H3,(H,36,37,38,39).
What are the key properties of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one?
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 562.72 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 57268570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).