(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C28H43N3OS — CID 87780982

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCCCCCNc1nc(C2CC[C@H]3[C@@H]4CCC5N(C)C(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cs1
InChIInChI=1S/C28H43N3OS/c1-5-6-7-8-17-29-26-30-23(18-33-26)22-11-10-20-19-9-12-24-28(3,16-14-25(32)31(24)4)21(19)13-15-27(20,22)2/h14,16,18-22,24H,5-13,15,17H2,1-4H3,(H,29,30)/t19-,20-,21+,22?,24?,27-,28+/m0/s1
InChIKeyJDIAIPJZVPOBBV-OPYGJRTQSA-N
MW469.74 g/mol
LogP6.86
Rot. Bonds7

About (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 87780982) has the molecular formula C28H43N3OS and a molecular weight of 469.74 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID87780982
Molecular FormulaC28H43N3OS
Molecular Weight469.74 g/mol
Exact Mass469.31
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCCCCCNc1nc(C2CC[C@H]3[C@@H]4CCC5N(C)C(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cs1
InChIInChI=1S/C28H43N3OS/c1-5-6-7-8-17-29-26-30-23(18-33-26)22-11-10-20-19-9-12-24-28(3,16-14-25(32)31(24)4)21(19)13-15-27(20,22)2/h14,16,18-22,24H,5-13,15,17H2,1-4H3,(H,29,30)/t19-,20-,21+,22?,24?,27-,28+/m0/s1
InChIKeyJDIAIPJZVPOBBV-OPYGJRTQSA-N
XLogP6.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 87780982) is (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CCCCCCNc1nc(C2CC[C@H]3[C@@H]4CCC5N(C)C(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cs1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is JDIAIPJZVPOBBV-OPYGJRTQSA-N. The full InChI is InChI=1S/C28H43N3OS/c1-5-6-7-8-17-29-26-30-23(18-33-26)22-11-10-20-19-9-12-24-28(3,16-14-25(32)31(24)4)21(19)13-15-27(20,22)2/h14,16,18-22,24H,5-13,15,17H2,1-4H3,(H,29,30)/t19-,20-,21+,22?,24?,27-,28+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 469.74 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 87780982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).