2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide

C26H33Cl2N3O2 — CID 87608448

IUPAC2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide
SMILESCN1C(=O)CC[C@@]2(C)C1=C(Cl)C[C@H]1[C@@H]3CC[C@H](CC(=O)Nc4ccnc(Cl)c4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H33Cl2N3O2/c1-25-9-6-19-17(14-20(27)24-26(19,2)10-7-23(33)31(24)3)18(25)5-4-15(25)12-22(32)30-16-8-11-29-21(28)13-16/h8,11,13,15,17-19H,4-7,9-10,12,14H2,1-3H3,(H,29,30,32)/t15-,17+,18+,19+,25-,26-/m1/s1
InChIKeyAPHVJZQLUBTDFI-ASNXGMAFSA-N
MW490.48 g/mol
LogP6.23
Rot. Bonds3

About 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide

2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide (PubChem CID 87608448) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide
PubChem CID87608448
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide
SMILESCN1C(=O)CC[C@@]2(C)C1=C(Cl)C[C@H]1[C@@H]3CC[C@H](CC(=O)Nc4ccnc(Cl)c4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H33Cl2N3O2/c1-25-9-6-19-17(14-20(27)24-26(19,2)10-7-23(33)31(24)3)18(25)5-4-15(25)12-22(32)30-16-8-11-29-21(28)13-16/h8,11,13,15,17-19H,4-7,9-10,12,14H2,1-3H3,(H,29,30,32)/t15-,17+,18+,19+,25-,26-/m1/s1
InChIKeyAPHVJZQLUBTDFI-ASNXGMAFSA-N
XLogP6.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide (CID 87608448) is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide is CN1C(=O)CC[C@@]2(C)C1=C(Cl)C[C@H]1[C@@H]3CC[C@H](CC(=O)Nc4ccnc(Cl)c4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide?
The InChIKey is APHVJZQLUBTDFI-ASNXGMAFSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-25-9-6-19-17(14-20(27)24-26(19,2)10-7-23(33)31(24)3)18(25)5-4-15(25)12-22(32)30-16-8-11-29-21(28)13-16/h8,11,13,15,17-19H,4-7,9-10,12,14H2,1-3H3,(H,29,30,32)/t15-,17+,18+,19+,25-,26-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide?
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide has a molecular weight of 490.48 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide is sourced from PubChem (CID 87608448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).