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

C26H33Cl2N3O2 — CID 11755308

IUPAC(1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)[C@@H](C(=O)Nc4ncc(Cl)cc4Cl)CC[C@H]3C2C1
InChIInChI=1S/C26H33Cl2N3O2/c1-14-11-16-17-5-6-19(24(33)30-23-20(28)12-15(27)13-29-23)25(17,2)9-7-18(16)26(3)10-8-21(32)31(4)22(14)26/h12-13,16-19H,5-11H2,1-4H3,(H,29,30,33)/t16?,17-,18?,19+,25-,26+/m0/s1
InChIKeyHIQUVNBHBOHRSH-LHOQFKONSA-N
MW490.48 g/mol
LogP6.32
Rot. Bonds2

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

(1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 11755308) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID11755308
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name(1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)[C@@H](C(=O)Nc4ncc(Cl)cc4Cl)CC[C@H]3C2C1
InChIInChI=1S/C26H33Cl2N3O2/c1-14-11-16-17-5-6-19(24(33)30-23-20(28)12-15(27)13-29-23)25(17,2)9-7-18(16)26(3)10-8-21(32)31(4)22(14)26/h12-13,16-19H,5-11H2,1-4H3,(H,29,30,33)/t16?,17-,18?,19+,25-,26+/m0/s1
InChIKeyHIQUVNBHBOHRSH-LHOQFKONSA-N
XLogP6.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 11755308) is (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CC1=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)[C@@H](C(=O)Nc4ncc(Cl)cc4Cl)CC[C@H]3C2C1.
What is the InChIKey of (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is HIQUVNBHBOHRSH-LHOQFKONSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-14-11-16-17-5-6-19(24(33)30-23-20(28)12-15(27)13-29-23)25(17,2)9-7-18(16)26(3)10-8-21(32)31(4)22(14)26/h12-13,16-19H,5-11H2,1-4H3,(H,29,30,33)/t16?,17-,18?,19+,25-,26+/m0/s1.
What are the key properties of (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9aR,11aS)-N-(3,5-dichloro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 11755308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).