(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C27H37NO3 — CID 90860528

IUPAC(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1cccc(C[C@@H]2C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2O)c1
InChIInChI=1S/C27H37NO3/c1-26-13-11-24(29)28(3)23(26)9-8-20-21(26)10-12-27(2)22(20)16-18(25(27)30)14-17-6-5-7-19(15-17)31-4/h5-7,11,13,15,18,20-23,25,30H,8-10,12,14,16H2,1-4H3/t18-,20-,21+,22+,23-,25?,26-,27+/m1/s1
InChIKeyJULKNAMQEOUGIX-FNUJOJPWSA-N
MW423.60 g/mol
LogP4.46
Rot. Bonds3

About (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 90860528) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID90860528
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1cccc(C[C@@H]2C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2O)c1
InChIInChI=1S/C27H37NO3/c1-26-13-11-24(29)28(3)23(26)9-8-20-21(26)10-12-27(2)22(20)16-18(25(27)30)14-17-6-5-7-19(15-17)31-4/h5-7,11,13,15,18,20-23,25,30H,8-10,12,14,16H2,1-4H3/t18-,20-,21+,22+,23-,25?,26-,27+/m1/s1
InChIKeyJULKNAMQEOUGIX-FNUJOJPWSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 90860528) is (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is COc1cccc(C[C@@H]2C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2O)c1.
What is the InChIKey of (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is JULKNAMQEOUGIX-FNUJOJPWSA-N. The full InChI is InChI=1S/C27H37NO3/c1-26-13-11-24(29)28(3)23(26)9-8-20-21(26)10-12-27(2)22(20)16-18(25(27)30)14-17-6-5-7-19(15-17)31-4/h5-7,11,13,15,18,20-23,25,30H,8-10,12,14,16H2,1-4H3/t18-,20-,21+,22+,23-,25?,26-,27+/m1/s1.
What are the key properties of (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 423.60 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 90860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).