(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C20H25NO2 — CID 122177941

IUPAC(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESC=CCC1(CC=C)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O
InChIInChI=1S/C20H25NO2/c1-4-10-20(11-5-2)14-19(3)17-9-7-6-8-15(17)12-16(13-22)21(19)18(20)23/h4-9,16,22H,1-2,10-14H2,3H3/t16-,19+/m0/s1
InChIKeyPKVBSTAGLWBAOW-QFBILLFUSA-N
MW311.43 g/mol
LogP3.19
Rot. Bonds5

About (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 122177941) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID122177941
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESC=CCC1(CC=C)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O
InChIInChI=1S/C20H25NO2/c1-4-10-20(11-5-2)14-19(3)17-9-7-6-8-15(17)12-16(13-22)21(19)18(20)23/h4-9,16,22H,1-2,10-14H2,3H3/t16-,19+/m0/s1
InChIKeyPKVBSTAGLWBAOW-QFBILLFUSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.19
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-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 122177941) is (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is C=CCC1(CC=C)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O.
What is the InChIKey of (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is PKVBSTAGLWBAOW-QFBILLFUSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-10-20(11-5-2)14-19(3)17-9-7-6-8-15(17)12-16(13-22)21(19)18(20)23/h4-9,16,22H,1-2,10-14H2,3H3/t16-,19+/m0/s1.
What are the key properties of (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 311.43 g/mol, XLogP of 3.19, 5 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-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 122177941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).