(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

C18H18N2O — CID 46929900

IUPAC(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESC[C@]12C[C@@H](c3ccccc3)C(=O)N1Cc1ccccc1N2
InChIInChI=1S/C18H18N2O/c1-18-11-15(13-7-3-2-4-8-13)17(21)20(18)12-14-9-5-6-10-16(14)19-18/h2-10,15,19H,11-12H2,1H3/t15-,18+/m0/s1
InChIKeyDQYBVQXNCQTBBF-MAUKXSAKSA-N
MW278.36 g/mol
LogP3.34
Rot. Bonds1

About (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (PubChem CID 46929900) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
PubChem CID46929900
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESC[C@]12C[C@@H](c3ccccc3)C(=O)N1Cc1ccccc1N2
InChIInChI=1S/C18H18N2O/c1-18-11-15(13-7-3-2-4-8-13)17(21)20(18)12-14-9-5-6-10-16(14)19-18/h2-10,15,19H,11-12H2,1H3/t15-,18+/m0/s1
InChIKeyDQYBVQXNCQTBBF-MAUKXSAKSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The IUPAC name of (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (CID 46929900) is (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is C[C@]12C[C@@H](c3ccccc3)C(=O)N1Cc1ccccc1N2.
What is the InChIKey of (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The InChIKey is DQYBVQXNCQTBBF-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H18N2O/c1-18-11-15(13-7-3-2-4-8-13)17(21)20(18)12-14-9-5-6-10-16(14)19-18/h2-10,15,19H,11-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 46929900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).