[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C35H41N3O6 — CID 99844955

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1cccc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1OC
InChIInChI=1S/C35H41N3O6/c1-20-16-24(18-23-11-9-15-29(42-4)33(23)43-5)32-26(17-20)31(25-12-6-7-13-28(25)36-32)34(40)44-19-30(39)38-35(41)37-27-14-8-10-21(2)22(27)3/h6-7,9,11-13,15,18,20-22,27H,8,10,14,16-17,19H2,1-5H3,(H2,37,38,39,41)/b24-18+/t20-,21+,22-,27+/m0/s1
InChIKeyZSWADAOLKFTBNS-PSGWCBJASA-N
MW599.73 g/mol
LogP6.18
Rot. Bonds7

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 99844955) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID99844955
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1cccc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1OC
InChIInChI=1S/C35H41N3O6/c1-20-16-24(18-23-11-9-15-29(42-4)33(23)43-5)32-26(17-20)31(25-12-6-7-13-28(25)36-32)34(40)44-19-30(39)38-35(41)37-27-14-8-10-21(2)22(27)3/h6-7,9,11-13,15,18,20-22,27H,8,10,14,16-17,19H2,1-5H3,(H2,37,38,39,41)/b24-18+/t20-,21+,22-,27+/m0/s1
InChIKeyZSWADAOLKFTBNS-PSGWCBJASA-N
XLogP6.18
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

(2S,4E)-4-[(2-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7984804
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 11918302
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 11893288
[2-(methylamino)-2-oxoethyl] (2S)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7214952
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6154737
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4577499
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98419323
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611579
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98416291
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3950622

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 99844955) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is COc1cccc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1OC.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is ZSWADAOLKFTBNS-PSGWCBJASA-N. The full InChI is InChI=1S/C35H41N3O6/c1-20-16-24(18-23-11-9-15-29(42-4)33(23)43-5)32-26(17-20)31(25-12-6-7-13-28(25)36-32)34(40)44-19-30(39)38-35(41)37-27-14-8-10-21(2)22(27)3/h6-7,9,11-13,15,18,20-22,27H,8,10,14,16-17,19H2,1-5H3,(H2,37,38,39,41)/b24-18+/t20-,21+,22-,27+/m0/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 599.73 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 99844955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).