N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide

C29H30N2O2 — CID 54122877

IUPACN-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide
SMILESCN1C(=O)CC[C@]2(C)c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C29H30N2O2/c1-29-18-17-26(32)31(2)25(29)16-13-22-19-23(14-15-24(22)29)30-28(33)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,14-15,19,25,27H,13,16-18H2,1-2H3,(H,30,33)/t25-,29-/m1/s1
InChIKeyNOYMZCQNNBUXAL-VAVYLYDRSA-N
MW438.57 g/mol
LogP5.28
Rot. Bonds4

About N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide

N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide (PubChem CID 54122877) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide
PubChem CID54122877
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC NameN-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide
SMILESCN1C(=O)CC[C@]2(C)c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C29H30N2O2/c1-29-18-17-26(32)31(2)25(29)16-13-22-19-23(14-15-24(22)29)30-28(33)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,14-15,19,25,27H,13,16-18H2,1-2H3,(H,30,33)/t25-,29-/m1/s1
InChIKeyNOYMZCQNNBUXAL-VAVYLYDRSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide with MolForge

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Launch Full Analysis

Related Compounds

phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate
CID 22872085
(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54223890
(4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54014229
(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 10992989
(10bR)-4,10b-dimethyl-8-naphthalen-1-yl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54257253
(10bR)-4,10b-dimethyl-8-(6-phenylpyridazin-3-yl)sulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54123325
(4aR,10bR)-4,10b-dimethyl-8-pyridin-3-yl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54288381
(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54521532
(10bR)-8-(6-hydroxynaphthalen-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54265932
(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54556331
(4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54067204
(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54327241

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide (CID 54122877) is N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide is CN1C(=O)CC[C@]2(C)c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3CC[C@@H]12.
What is the InChIKey of N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide?
The InChIKey is NOYMZCQNNBUXAL-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-29-18-17-26(32)31(2)25(29)16-13-22-19-23(14-15-24(22)29)30-28(33)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,14-15,19,25,27H,13,16-18H2,1-2H3,(H,30,33)/t25-,29-/m1/s1.
What are the key properties of N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide?
N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide has a molecular weight of 438.57 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 54122877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).