(3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C28H33Cl2N3O2 — CID 90744873

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCC1=C2N(C)C(=O)C(C(=O)Nc3c(Cl)cc(C#N)cc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C28H33Cl2N3O2/c1-15-10-17-19-6-5-8-27(19,2)9-7-20(17)28(3)13-18(26(35)33(4)24(15)28)25(34)32-23-21(29)11-16(14-31)12-22(23)30/h11-12,17-20H,5-10,13H2,1-4H3,(H,32,34)/t17-,18?,19-,20+,27-,28+/m0/s1
InChIKeySMQGGNZEMBJKIC-WBYPIJHASA-N
MW514.50 g/mol
LogP6.80
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 90744873) has the molecular formula C28H33Cl2N3O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
PubChem CID90744873
Molecular FormulaC28H33Cl2N3O2
Molecular Weight514.50 g/mol
Exact Mass513.19
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCC1=C2N(C)C(=O)C(C(=O)Nc3c(Cl)cc(C#N)cc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C28H33Cl2N3O2/c1-15-10-17-19-6-5-8-27(19,2)9-7-20(17)28(3)13-18(26(35)33(4)24(15)28)25(34)32-23-21(29)11-16(14-31)12-22(23)30/h11-12,17-20H,5-10,13H2,1-4H3,(H,32,34)/t17-,18?,19-,20+,27-,28+/m0/s1
InChIKeySMQGGNZEMBJKIC-WBYPIJHASA-N
XLogP6.80
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 90744873) is (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CC1=C2N(C)C(=O)C(C(=O)Nc3c(Cl)cc(C#N)cc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is SMQGGNZEMBJKIC-WBYPIJHASA-N. The full InChI is InChI=1S/C28H33Cl2N3O2/c1-15-10-17-19-6-5-8-27(19,2)9-7-20(17)28(3)13-18(26(35)33(4)24(15)28)25(34)32-23-21(29)11-16(14-31)12-22(23)30/h11-12,17-20H,5-10,13H2,1-4H3,(H,32,34)/t17-,18?,19-,20+,27-,28+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-(2,6-dichloro-4-cyanophenyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 90744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).