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

C27H34N4OS — CID 87781451

IUPAC(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3csc(Nc4ccccn4)n3)CC[C@@H]12
InChIInChI=1S/C27H34N4OS/c1-26-13-11-19-17(7-10-22-27(19,2)14-12-24(32)31(22)3)18(26)8-9-20(26)21-16-33-25(29-21)30-23-6-4-5-15-28-23/h4-6,12,14-20,22H,7-11,13H2,1-3H3,(H,28,29,30)/t17-,18-,19+,20?,22?,26-,27+/m0/s1
InChIKeyKZYSZMITQGJWQH-IMUUDACJSA-N
MW462.66 g/mol
LogP6.00
Rot. Bonds3

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

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 87781451) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-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)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID87781451
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3csc(Nc4ccccn4)n3)CC[C@@H]12
InChIInChI=1S/C27H34N4OS/c1-26-13-11-19-17(7-10-22-27(19,2)14-12-24(32)31(22)3)18(26)8-9-20(26)21-16-33-25(29-21)30-23-6-4-5-15-28-23/h4-6,12,14-20,22H,7-11,13H2,1-3H3,(H,28,29,30)/t17-,18-,19+,20?,22?,26-,27+/m0/s1
InChIKeyKZYSZMITQGJWQH-IMUUDACJSA-N
XLogP6.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-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)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-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)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 87781451) is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-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)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-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)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3csc(Nc4ccccn4)n3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is KZYSZMITQGJWQH-IMUUDACJSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-26-13-11-19-17(7-10-22-27(19,2)14-12-24(32)31(22)3)18(26)8-9-20(26)21-16-33-25(29-21)30-23-6-4-5-15-28-23/h4-6,12,14-20,22H,7-11,13H2,1-3H3,(H,28,29,30)/t17-,18-,19+,20?,22?,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 462.66 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 87781451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).