(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one

C18H21NO2 — CID 122177943

IUPAC(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one
SMILESC[C@]12CC3(CC=CC3)C(=O)N1[C@H](CO)Cc1ccccc12
InChIInChI=1S/C18H21NO2/c1-17-12-18(8-4-5-9-18)16(21)19(17)14(11-20)10-13-6-2-3-7-15(13)17/h2-7,14,20H,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyKDPDFJCIKJTRKC-WMLDXEAASA-N
MW283.37 g/mol
LogP2.39
Rot. Bonds1

About (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one

(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one (PubChem CID 122177943) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one.

Molecular Properties

Compound Name(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one
PubChem CID122177943
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one
SMILESC[C@]12CC3(CC=CC3)C(=O)N1[C@H](CO)Cc1ccccc12
InChIInChI=1S/C18H21NO2/c1-17-12-18(8-4-5-9-18)16(21)19(17)14(11-20)10-13-6-2-3-7-15(13)17/h2-7,14,20H,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyKDPDFJCIKJTRKC-WMLDXEAASA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one?
The IUPAC name of (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one (CID 122177943) is (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one.
What is the SMILES notation for (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one?
The canonical SMILES for (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one is C[C@]12CC3(CC=CC3)C(=O)N1[C@H](CO)Cc1ccccc12.
What is the InChIKey of (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one?
The InChIKey is KDPDFJCIKJTRKC-WMLDXEAASA-N. The full InChI is InChI=1S/C18H21NO2/c1-17-12-18(8-4-5-9-18)16(21)19(17)14(11-20)10-13-6-2-3-7-15(13)17/h2-7,14,20H,8-12H2,1H3/t14-,17+/m0/s1.
What are the key properties of (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one?
(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one has a molecular weight of 283.37 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one is sourced from PubChem (CID 122177943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).