(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C29H38N2O3 — CID 53245224

IUPAC(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESC[C@H]1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](Oc4ccc(-c5cnco5)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C29H38N2O3/c1-18-13-25-29(3,12-10-26(32)31(25)4)22-9-11-28(2)15-21(14-23(28)27(18)22)34-20-7-5-19(6-8-20)24-16-30-17-33-24/h5-8,16-18,21-23,25,27H,9-15H2,1-4H3/t18-,21-,22-,23-,25+,27+,28+,29+/m0/s1
InChIKeyRUOVVZIDVVAPAL-CLIUGKKOSA-N
MW462.63 g/mol
LogP6.20
Rot. Bonds3

About (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 53245224) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID53245224
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESC[C@H]1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](Oc4ccc(-c5cnco5)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C29H38N2O3/c1-18-13-25-29(3,12-10-26(32)31(25)4)22-9-11-28(2)15-21(14-23(28)27(18)22)34-20-7-5-19(6-8-20)24-16-30-17-33-24/h5-8,16-18,21-23,25,27H,9-15H2,1-4H3/t18-,21-,22-,23-,25+,27+,28+,29+/m0/s1
InChIKeyRUOVVZIDVVAPAL-CLIUGKKOSA-N
XLogP6.20
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 53245224) is (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is C[C@H]1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](Oc4ccc(-c5cnco5)cc4)C[C@H]3[C@H]12.
What is the InChIKey of (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is RUOVVZIDVVAPAL-CLIUGKKOSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-18-13-25-29(3,12-10-26(32)31(25)4)22-9-11-28(2)15-21(14-23(28)27(18)22)34-20-7-5-19(6-8-20)24-16-30-17-33-24/h5-8,16-18,21-23,25,27H,9-15H2,1-4H3/t18-,21-,22-,23-,25+,27+,28+,29+/m0/s1.
What are the key properties of (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 462.63 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 53245224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).