benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate

C25H28N2O2 — CID 134846821

IUPACbenzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate
SMILESCC1=C[C@H]2[C@@H](CC1)C(C)(C)N=C(c1ccccc1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H28N2O2/c1-18-14-15-21-22(16-18)27(24(28)29-17-19-10-6-4-7-11-19)23(26-25(21,2)3)20-12-8-5-9-13-20/h4-13,16,21-22H,14-15,17H2,1-3H3/t21-,22+/m1/s1
InChIKeyPHWCJHMBWXPQQM-YADHBBJMSA-N
MW388.51 g/mol
LogP5.59
Rot. Bonds3

About benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate

benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate (PubChem CID 134846821) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate
PubChem CID134846821
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namebenzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate
SMILESCC1=C[C@H]2[C@@H](CC1)C(C)(C)N=C(c1ccccc1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H28N2O2/c1-18-14-15-21-22(16-18)27(24(28)29-17-19-10-6-4-7-11-19)23(26-25(21,2)3)20-12-8-5-9-13-20/h4-13,16,21-22H,14-15,17H2,1-3H3/t21-,22+/m1/s1
InChIKeyPHWCJHMBWXPQQM-YADHBBJMSA-N
XLogP5.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate?
The IUPAC name of benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate (CID 134846821) is benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate.
What is the SMILES notation for benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate?
The canonical SMILES for benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate is CC1=C[C@H]2[C@@H](CC1)C(C)(C)N=C(c1ccccc1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate?
The InChIKey is PHWCJHMBWXPQQM-YADHBBJMSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-18-14-15-21-22(16-18)27(24(28)29-17-19-10-6-4-7-11-19)23(26-25(21,2)3)20-12-8-5-9-13-20/h4-13,16,21-22H,14-15,17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate?
benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,8aS)-4,4,7-trimethyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline-1-carboxylate is sourced from PubChem (CID 134846821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).