(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one

C18H18N2O2 — CID 10880932

IUPAC(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one
SMILESO=C1C[C@H]2NCc3cc(OCc4ccccc4)ccc3[C@H]2N1
InChIInChI=1S/C18H18N2O2/c21-17-9-16-18(20-17)15-7-6-14(8-13(15)10-19-16)22-11-12-4-2-1-3-5-12/h1-8,16,18-19H,9-11H2,(H,20,21)/t16-,18-/m1/s1
InChIKeyNKODPQUQOAYKLD-SJLPKXTDSA-N
MW294.35 g/mol
LogP2.30
Rot. Bonds3

About (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one

(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one (PubChem CID 10880932) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one.

Molecular Properties

Compound Name(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one
PubChem CID10880932
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one
SMILESO=C1C[C@H]2NCc3cc(OCc4ccccc4)ccc3[C@H]2N1
InChIInChI=1S/C18H18N2O2/c21-17-9-16-18(20-17)15-7-6-14(8-13(15)10-19-16)22-11-12-4-2-1-3-5-12/h1-8,16,18-19H,9-11H2,(H,20,21)/t16-,18-/m1/s1
InChIKeyNKODPQUQOAYKLD-SJLPKXTDSA-N
XLogP2.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one with MolForge

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Related Compounds

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CID 62375582
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CID 101036078
3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
CID 59448572
2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
1-(2,6-dichlorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4260900
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
1-(2-bromophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3596969
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
1-naphthalen-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3925916
5-phenylmethoxy-2-[(2S)-pyrrolidin-2-yl]phenol
CID 171196544

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one?
The IUPAC name of (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one (CID 10880932) is (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one.
What is the SMILES notation for (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one?
The canonical SMILES for (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one is O=C1C[C@H]2NCc3cc(OCc4ccccc4)ccc3[C@H]2N1.
What is the InChIKey of (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one?
The InChIKey is NKODPQUQOAYKLD-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-17-9-16-18(20-17)15-7-6-14(8-13(15)10-19-16)22-11-12-4-2-1-3-5-12/h1-8,16,18-19H,9-11H2,(H,20,21)/t16-,18-/m1/s1.
What are the key properties of (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one?
(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one has a molecular weight of 294.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one is sourced from PubChem (CID 10880932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).