(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one

C23H29NO2 — CID 142234828

IUPAC(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
SMILESC=C1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C(=O)N1CC1CC1
InChIInChI=1S/C23H29NO2/c1-14-11-21-20-7-5-16-12-17(25)6-8-18(16)19(20)9-10-23(21,2)22(26)24(14)13-15-3-4-15/h6,8,12,15,19-21,25H,1,3-5,7,9-11,13H2,2H3/t19?,20?,21?,23-/m0/s1
InChIKeyMCWQPDDKQWDQKY-FTKYIGPGSA-N
MW351.49 g/mol
LogP4.61
Rot. Bonds2

About (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one

(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one (PubChem CID 142234828) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one.

Molecular Properties

Compound Name(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
PubChem CID142234828
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
SMILESC=C1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C(=O)N1CC1CC1
InChIInChI=1S/C23H29NO2/c1-14-11-21-20-7-5-16-12-17(25)6-8-18(16)19(20)9-10-23(21,2)22(26)24(14)13-15-3-4-15/h6,8,12,15,19-21,25H,1,3-5,7,9-11,13H2,2H3/t19?,20?,21?,23-/m0/s1
InChIKeyMCWQPDDKQWDQKY-FTKYIGPGSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one with MolForge

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Related Compounds

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CID 4315821
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-2-(2-piperidin-1-ylethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 10573637
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CID 11638161
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sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
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CID 90737504
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(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
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CID 72983285
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CID 22294729

Frequently Asked Questions

What is the IUPAC name of (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one?
The IUPAC name of (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one (CID 142234828) is (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one.
What is the SMILES notation for (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one?
The canonical SMILES for (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one is C=C1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C(=O)N1CC1CC1.
What is the InChIKey of (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one?
The InChIKey is MCWQPDDKQWDQKY-FTKYIGPGSA-N. The full InChI is InChI=1S/C23H29NO2/c1-14-11-21-20-7-5-16-12-17(25)6-8-18(16)19(20)9-10-23(21,2)22(26)24(14)13-15-3-4-15/h6,8,12,15,19-21,25H,1,3-5,7,9-11,13H2,2H3/t19?,20?,21?,23-/m0/s1.
What are the key properties of (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one?
(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one is sourced from PubChem (CID 142234828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).