methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate

C19H26N2O4 — CID 72885038

IUPACmethyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)N1CCc2ccc(OC)cc2CC1
InChIInChI=1S/C19H26N2O4/c1-24-16-7-6-14-8-11-20(12-9-15(14)13-16)18(22)17-5-3-4-10-21(17)19(23)25-2/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyJTSXXLKTKJVVHB-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate

methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate (PubChem CID 72885038) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate
PubChem CID72885038
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)N1CCc2ccc(OC)cc2CC1
InChIInChI=1S/C19H26N2O4/c1-24-16-7-6-14-8-11-20(12-9-15(14)13-16)18(22)17-5-3-4-10-21(17)19(23)25-2/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyJTSXXLKTKJVVHB-UHFFFAOYSA-N
XLogP2.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 44550100
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 57276992
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 25178335
methyl 2-(4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 134793006
1-(4-cyclopentylpiperazin-1-yl)ethanone;7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 143540790
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[(2S)-4-methylmorpholin-2-yl]methanone
CID 129353319
methyl (2R)-2-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 97201426
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate?
The IUPAC name of methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate (CID 72885038) is methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)N1CCc2ccc(OC)cc2CC1.
What is the InChIKey of methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate?
The InChIKey is JTSXXLKTKJVVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-24-16-7-6-14-8-11-20(12-9-15(14)13-16)18(22)17-5-3-4-10-21(17)19(23)25-2/h6-7,13,17H,3-5,8-12H2,1-2H3.
What are the key properties of methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate?
methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 72885038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).