(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one

C22H22BrNO3 — CID 122605075

IUPAC(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one
SMILESCC(C)C1C=CC2=C(C1=O)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2
InChIInChI=1S/C22H22BrNO3/c1-11(2)12-6-7-17-20(22(12)25)13-4-3-5-14(13)21(24-17)15-8-18-19(9-16(15)23)27-10-26-18/h3-4,6-9,11-14,21,24H,5,10H2,1-2H3/t12?,13-,14+,21-/m1/s1
InChIKeyKPWMNRRTSFRLHQ-OTZKEZBESA-N
MW428.33 g/mol
LogP4.68
Rot. Bonds2

About (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one

(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one (PubChem CID 122605075) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one
PubChem CID122605075
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one
SMILESCC(C)C1C=CC2=C(C1=O)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2
InChIInChI=1S/C22H22BrNO3/c1-11(2)12-6-7-17-20(22(12)25)13-4-3-5-14(13)21(24-17)15-8-18-19(9-16(15)23)27-10-26-18/h3-4,6-9,11-14,21,24H,5,10H2,1-2H3/t12?,13-,14+,21-/m1/s1
InChIKeyKPWMNRRTSFRLHQ-OTZKEZBESA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one with MolForge

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Related Compounds

1-[(3aS,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 154734216
1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 5322399
(3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422828
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27664371
[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane
CID 46180587
[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-tributylstannane
CID 46180586
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538146
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538140
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538199
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538458
1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea
CID 166945522
1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 46211120

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one?
The IUPAC name of (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one (CID 122605075) is (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one.
What is the SMILES notation for (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one?
The canonical SMILES for (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one is CC(C)C1C=CC2=C(C1=O)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2.
What is the InChIKey of (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one?
The InChIKey is KPWMNRRTSFRLHQ-OTZKEZBESA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-11(2)12-6-7-17-20(22(12)25)13-4-3-5-14(13)21(24-17)15-8-18-19(9-16(15)23)27-10-26-18/h3-4,6-9,11-14,21,24H,5,10H2,1-2H3/t12?,13-,14+,21-/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one?
(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one has a molecular weight of 428.33 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3,3a,4,5,8,9b-hexahydrocyclopenta[c]quinolin-9-one is sourced from PubChem (CID 122605075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).