(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C25H25N3OS — CID 54123325

IUPAC(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4ccc(-c5ccccc5)nn4)cc3CCC12
InChIInChI=1S/C25H25N3OS/c1-25-15-14-24(29)28(2)22(25)12-8-18-16-19(9-10-20(18)25)30-23-13-11-21(26-27-23)17-6-4-3-5-7-17/h3-7,9-11,13,16,22H,8,12,14-15H2,1-2H3/t22?,25-/m1/s1
InChIKeyNPFUGXCTQNHOSQ-NRWPOFLRSA-N
MW415.56 g/mol
LogP5.12
Rot. Bonds3

About (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54123325) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54123325
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4ccc(-c5ccccc5)nn4)cc3CCC12
InChIInChI=1S/C25H25N3OS/c1-25-15-14-24(29)28(2)22(25)12-8-18-16-19(9-10-20(18)25)30-23-13-11-21(26-27-23)17-6-4-3-5-7-17/h3-7,9-11,13,16,22H,8,12,14-15H2,1-2H3/t22?,25-/m1/s1
InChIKeyNPFUGXCTQNHOSQ-NRWPOFLRSA-N
XLogP5.12
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54123325) is (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(Sc4ccc(-c5ccccc5)nn4)cc3CCC12.
What is the InChIKey of (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is NPFUGXCTQNHOSQ-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-25-15-14-24(29)28(2)22(25)12-8-18-16-19(9-10-20(18)25)30-23-13-11-21(26-27-23)17-6-4-3-5-7-17/h3-7,9-11,13,16,22H,8,12,14-15H2,1-2H3/t22?,25-/m1/s1.
What are the key properties of (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 415.56 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54123325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).