(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide

C28H34Cl2N2O2 — CID 67596636

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc(Cl)cc5Cl)CC4)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C28H34Cl2N2O2/c1-26-11-3-4-19(26)18-6-8-23-27(2,20(18)9-12-26)13-10-24(33)32(23)25(34)31-28(14-15-28)21-7-5-17(29)16-22(21)30/h5,7,10,13,16,18-20,23H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,31,34)/t18-,19-,20-,23+,26-,27+/m0/s1
InChIKeySHPUXKPWCIJDJS-OSLVKJQASA-N
MW501.50 g/mol
LogP7.09
Rot. Bonds2

About (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (PubChem CID 67596636) has the molecular formula C28H34Cl2N2O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
PubChem CID67596636
Molecular FormulaC28H34Cl2N2O2
Molecular Weight501.50 g/mol
Exact Mass500.20
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc(Cl)cc5Cl)CC4)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C28H34Cl2N2O2/c1-26-11-3-4-19(26)18-6-8-23-27(2,20(18)9-12-26)13-10-24(33)32(23)25(34)31-28(14-15-28)21-7-5-17(29)16-22(21)30/h5,7,10,13,16,18-20,23H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,31,34)/t18-,19-,20-,23+,26-,27+/m0/s1
InChIKeySHPUXKPWCIJDJS-OSLVKJQASA-N
XLogP7.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (CID 67596636) is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc(Cl)cc5Cl)CC4)C(=O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The InChIKey is SHPUXKPWCIJDJS-OSLVKJQASA-N. The full InChI is InChI=1S/C28H34Cl2N2O2/c1-26-11-3-4-19(26)18-6-8-23-27(2,20(18)9-12-26)13-10-24(33)32(23)25(34)31-28(14-15-28)21-7-5-17(29)16-22(21)30/h5,7,10,13,16,18-20,23H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,31,34)/t18-,19-,20-,23+,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(2,4-dichlorophenyl)cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is sourced from PubChem (CID 67596636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).