(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione

C21H29NO3 — CID 70170561

IUPAC(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
SMILESC[C@]12CC(OC3CC3)C(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29NO3/c1-20-10-9-15-13(14(20)6-8-18(20)23)5-7-17-21(15,2)11-16(19(24)22-17)25-12-3-4-12/h7,12-16H,3-6,8-11H2,1-2H3,(H,22,24)/t13-,14-,15-,16?,20-,21+/m0/s1
InChIKeyUTZFIMWKRIUFAY-KAAVBSEQSA-N
MW343.47 g/mol
LogP3.36
Rot. Bonds2

About (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione

(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione (PubChem CID 70170561) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
PubChem CID70170561
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
SMILESC[C@]12CC(OC3CC3)C(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29NO3/c1-20-10-9-15-13(14(20)6-8-18(20)23)5-7-17-21(15,2)11-16(19(24)22-17)25-12-3-4-12/h7,12-16H,3-6,8-11H2,1-2H3,(H,22,24)/t13-,14-,15-,16?,20-,21+/m0/s1
InChIKeyUTZFIMWKRIUFAY-KAAVBSEQSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione with MolForge

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Related Compounds

(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
CID 54522758
(3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
CID 70170508
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(1S,3aS,3bR,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15541676
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione (CID 70170561) is (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione is C[C@]12CC(OC3CC3)C(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The InChIKey is UTZFIMWKRIUFAY-KAAVBSEQSA-N. The full InChI is InChI=1S/C21H29NO3/c1-20-10-9-15-13(14(20)6-8-18(20)23)5-7-17-21(15,2)11-16(19(24)22-17)25-12-3-4-12/h7,12-16H,3-6,8-11H2,1-2H3,(H,22,24)/t13-,14-,15-,16?,20-,21+/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione has a molecular weight of 343.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione is sourced from PubChem (CID 70170561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).