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

C27H35NO3 — CID 57064728

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccc(CO)cc3)CC[C@@H]12
InChIInChI=1S/C27H35NO3/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(30)28(23)3)20(26)9-10-22(26)25(31)18-6-4-17(16-29)5-7-18/h4-7,13,15,19-23,29H,8-12,14,16H2,1-3H3/t19-,20-,21+,22?,23?,26-,27+/m0/s1
InChIKeyOQLMFNQCHGHTFB-PHELVVTASA-N
MW421.58 g/mol
LogP4.62
Rot. Bonds3

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

(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 57064728) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57064728
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccc(CO)cc3)CC[C@@H]12
InChIInChI=1S/C27H35NO3/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(30)28(23)3)20(26)9-10-22(26)25(31)18-6-4-17(16-29)5-7-18/h4-7,13,15,19-23,29H,8-12,14,16H2,1-3H3/t19-,20-,21+,22?,23?,26-,27+/m0/s1
InChIKeyOQLMFNQCHGHTFB-PHELVVTASA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57064728) is (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccc(CO)cc3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 OQLMFNQCHGHTFB-PHELVVTASA-N. The full InChI is InChI=1S/C27H35NO3/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(30)28(23)3)20(26)9-10-22(26)25(31)18-6-4-17(16-29)5-7-18/h4-7,13,15,19-23,29H,8-12,14,16H2,1-3H3/t19-,20-,21+,22?,23?,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 421.58 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-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 57064728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).