(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

C25H34N2O3 — CID 10573637

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCN1CCCCC1)C2=O
InChIInChI=1S/C25H34N2O3/c1-25-10-9-20-19-8-6-18(28)15-17(19)5-7-21(20)22(25)16-23(29)27(24(25)30)14-13-26-11-3-2-4-12-26/h6,8,15,20-22,28H,2-5,7,9-14,16H2,1H3/t20-,21-,22+,25+/m1/s1
InChIKeyDQERRVDRMSZXGS-APDHKMKFSA-N
MW410.56 g/mol
LogP3.70
Rot. Bonds3

About (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

(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 (PubChem CID 10573637) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10573637
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCN1CCCCC1)C2=O
InChIInChI=1S/C25H34N2O3/c1-25-10-9-20-19-8-6-18(28)15-17(19)5-7-21(20)22(25)16-23(29)27(24(25)30)14-13-26-11-3-2-4-12-26/h6,8,15,20-22,28H,2-5,7,9-14,16H2,1H3/t20-,21-,22+,25+/m1/s1
InChIKeyDQERRVDRMSZXGS-APDHKMKFSA-N
XLogP3.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 4588405
(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
[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
CID 71195738
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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
CID 70249136
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
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[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCN1CCCCC1)C2=O.
What is the InChIKey of (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?
The InChIKey is DQERRVDRMSZXGS-APDHKMKFSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-25-10-9-20-19-8-6-18(28)15-17(19)5-7-21(20)22(25)16-23(29)27(24(25)30)14-13-26-11-3-2-4-12-26/h6,8,15,20-22,28H,2-5,7,9-14,16H2,1H3/t20-,21-,22+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.56 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10573637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).