3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid

C18H27NO4 — CID 131876997

IUPAC3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)NC(=O)CC[C@@H]21
InChIInChI=1S/C18H27NO4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20/h11-13H,3-10H2,1-2H3,(H,19,21)(H,22,23)/t11-,12+,13+,17-,18+/m1/s1
InChIKeyYQPTUHUNTUJELP-VQOQZMAISA-N
MW321.42 g/mol
LogP2.53
Rot. Bonds3

About 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid

3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid (PubChem CID 131876997) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
PubChem CID131876997
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)NC(=O)CC[C@@H]21
InChIInChI=1S/C18H27NO4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20/h11-13H,3-10H2,1-2H3,(H,19,21)(H,22,23)/t11-,12+,13+,17-,18+/m1/s1
InChIKeyYQPTUHUNTUJELP-VQOQZMAISA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid with MolForge

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Related Compounds

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CID 6380983
3-[(3aS)-3-benzoyloxy-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 51055596
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3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 75015518
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CID 11890886
3-[(3S,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890888
3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 6390949
(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
CID 145221595
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(3aS,5aS,6R,9aR,9bS)-6-(3-azidopropyl)-3a,6-dimethyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,7-dione
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(4aS,4bR,6aS,8R,10aR,10bS,12aS)-10a,12a-dimethyl-8-pyrrolidin-1-yl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 12807583
2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 2754127

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
The IUPAC name of 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid (CID 131876997) is 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
The canonical SMILES for 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid is C[C@]1(CCC(=O)O)C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)NC(=O)CC[C@@H]21.
What is the InChIKey of 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
The InChIKey is YQPTUHUNTUJELP-VQOQZMAISA-N. The full InChI is InChI=1S/C18H27NO4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20/h11-13H,3-10H2,1-2H3,(H,19,21)(H,22,23)/t11-,12+,13+,17-,18+/m1/s1.
What are the key properties of 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid is sourced from PubChem (CID 131876997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).