(3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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

C28H36Cl2N2O2 — CID 91030868

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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)NCc3c(Cl)cccc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C28H36Cl2N2O2/c1-16-13-17-20-7-6-11-27(20,2)12-10-21(17)28(3)14-18(26(34)32(4)24(16)28)25(33)31-15-19-22(29)8-5-9-23(19)30/h5,8-9,17-18,20-21H,6-7,10-15H2,1-4H3,(H,31,33)/t17-,18?,20-,21+,27-,28+/m0/s1
InChIKeyUTSQVAACVDLFFJ-WRZOJNKDSA-N
MW503.51 g/mol
LogP6.60
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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 91030868) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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 CID91030868
Molecular FormulaC28H36Cl2N2O2
Molecular Weight503.51 g/mol
Exact Mass502.22
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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)NCc3c(Cl)cccc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C28H36Cl2N2O2/c1-16-13-17-20-7-6-11-27(20,2)12-10-21(17)28(3)14-18(26(34)32(4)24(16)28)25(33)31-15-19-22(29)8-5-9-23(19)30/h5,8-9,17-18,20-21H,6-7,10-15H2,1-4H3,(H,31,33)/t17-,18?,20-,21+,27-,28+/m0/s1
InChIKeyUTSQVAACVDLFFJ-WRZOJNKDSA-N
XLogP6.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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 91030868) is (3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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)NCc3c(Cl)cccc3Cl)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-dichlorophenyl)methyl]-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 UTSQVAACVDLFFJ-WRZOJNKDSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-16-13-17-20-7-6-11-27(20,2)12-10-21(17)28(3)14-18(26(34)32(4)24(16)28)25(33)31-15-19-22(29)8-5-9-23(19)30/h5,8-9,17-18,20-21H,6-7,10-15H2,1-4H3,(H,31,33)/t17-,18?,20-,21+,27-,28+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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 503.51 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-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 91030868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).