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

C19H20N2O — CID 139189024

IUPAC(3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one
SMILESC[C@@]12Nc3ccccc3C(=O)N1CC[C@@H]2Cc1ccccc1
InChIInChI=1S/C19H20N2O/c1-19-15(13-14-7-3-2-4-8-14)11-12-21(19)18(22)16-9-5-6-10-17(16)20-19/h2-10,15,20H,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyJAFGWECHGNZKCM-DNVCBOLYSA-N
MW292.38 g/mol
LogP3.53
Rot. Bonds2

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

(3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 139189024) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID139189024
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one
SMILESC[C@@]12Nc3ccccc3C(=O)N1CC[C@@H]2Cc1ccccc1
InChIInChI=1S/C19H20N2O/c1-19-15(13-14-7-3-2-4-8-14)11-12-21(19)18(22)16-9-5-6-10-17(16)20-19/h2-10,15,20H,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyJAFGWECHGNZKCM-DNVCBOLYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 3822
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CID 680914
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CID 3157451
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CID 11788
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CID 2818760
CID 2818760
CID 14807234
CID 14807234
CID 292559
CID 292559
CID 657947
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CID 696887
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CID 286701
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CID 448890
CID 448890

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one (CID 139189024) is (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one is C[C@@]12Nc3ccccc3C(=O)N1CC[C@@H]2Cc1ccccc1.
What is the InChIKey of (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is JAFGWECHGNZKCM-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19-15(13-14-7-3-2-4-8-14)11-12-21(19)18(22)16-9-5-6-10-17(16)20-19/h2-10,15,20H,11-13H2,1H3/t15-,19-/m1/s1.
What are the key properties of (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one?
(3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 292.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-benzyl-3a-methyl-1,2,3,4-tetrahydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 139189024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).