6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C38H37N7O2 — CID 171344026

IUPAC6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc([C@@]3(c4ccccc4)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H37N7O2/c1-2-3-15-35-39-34-21-20-29(38(28-10-5-4-6-11-28)24-30-12-9-22-45(30)47-38)23-33(34)37(46)44(35)25-26-16-18-27(19-17-26)31-13-7-8-14-32(31)36-40-42-43-41-36/h4-8,10-11,13-14,16-21,23,30H,2-3,9,12,15,22,24-25H2,1H3,(H,40,41,42,43)/t30-,38+/m1/s1
InChIKeyYAEFGMXDFSUHOL-KLFBTDGFSA-N
MW623.76 g/mol
LogP6.68
Rot. Bonds9

About 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 171344026) has the molecular formula C38H37N7O2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID171344026
Molecular FormulaC38H37N7O2
Molecular Weight623.76 g/mol
Exact Mass623.30
IUPAC Name6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc([C@@]3(c4ccccc4)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H37N7O2/c1-2-3-15-35-39-34-21-20-29(38(28-10-5-4-6-11-28)24-30-12-9-22-45(30)47-38)23-33(34)37(46)44(35)25-26-16-18-27(19-17-26)31-13-7-8-14-32(31)36-40-42-43-41-36/h4-8,10-11,13-14,16-21,23,30H,2-3,9,12,15,22,24-25H2,1H3,(H,40,41,42,43)/t30-,38+/m1/s1
InChIKeyYAEFGMXDFSUHOL-KLFBTDGFSA-N
XLogP6.68
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one with MolForge

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Related Compounds

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-butyl-6-[hydroxy(oxolan-2-yl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19098122
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
2-butyl-6-[5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942282
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 67910307
2-butyl-7-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-4-one
CID 139650663
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
CID 19391249

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 171344026) is 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc([C@@]3(c4ccccc4)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is YAEFGMXDFSUHOL-KLFBTDGFSA-N. The full InChI is InChI=1S/C38H37N7O2/c1-2-3-15-35-39-34-21-20-29(38(28-10-5-4-6-11-28)24-30-12-9-22-45(30)47-38)23-33(34)37(46)44(35)25-26-16-18-27(19-17-26)31-13-7-8-14-32(31)36-40-42-43-41-36/h4-8,10-11,13-14,16-21,23,30H,2-3,9,12,15,22,24-25H2,1H3,(H,40,41,42,43)/t30-,38+/m1/s1.
What are the key properties of 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 623.76 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 171344026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).