2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C28H36Cl2N2O2 — CID 68907062

IUPAC2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccc(Cl)c(Cl)c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H36Cl2N2O2/c1-27-12-10-21-19(6-9-24-28(21,2)13-11-26(34)32(24)3)20(27)7-5-18(27)15-25(33)31-16-17-4-8-22(29)23(30)14-17/h4,8,11,13-14,18-21,24H,5-7,9-10,12,15-16H2,1-3H3,(H,31,33)/t18-,19+,20+,21+,24-,27-,28-/m1/s1
InChIKeyKCAXYHVWIVWCGC-VKMMEVOXSA-N
MW503.51 g/mol
LogP6.26
Rot. Bonds4

About 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 68907062) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID68907062
Molecular FormulaC28H36Cl2N2O2
Molecular Weight503.51 g/mol
Exact Mass502.22
IUPAC Name2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccc(Cl)c(Cl)c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H36Cl2N2O2/c1-27-12-10-21-19(6-9-24-28(21,2)13-11-26(34)32(24)3)20(27)7-5-18(27)15-25(33)31-16-17-4-8-22(29)23(30)14-17/h4,8,11,13-14,18-21,24H,5-7,9-10,12,15-16H2,1-3H3,(H,31,33)/t18-,19+,20+,21+,24-,27-,28-/m1/s1
InChIKeyKCAXYHVWIVWCGC-VKMMEVOXSA-N
XLogP6.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 68907062) is 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccc(Cl)c(Cl)c5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is KCAXYHVWIVWCGC-VKMMEVOXSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-27-12-10-21-19(6-9-24-28(21,2)13-11-26(34)32(24)3)20(27)7-5-18(27)15-25(33)31-16-17-4-8-22(29)23(30)14-17/h4,8,11,13-14,18-21,24H,5-7,9-10,12,15-16H2,1-3H3,(H,31,33)/t18-,19+,20+,21+,24-,27-,28-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 503.51 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 68907062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).