ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate

C18H26N2O2 — CID 70667145

IUPACethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCCOC(=O)N1CCc2cc3c(cc2CC1)NC(C)(C)CC3
InChIInChI=1S/C18H26N2O2/c1-4-22-17(21)20-9-6-13-11-15-5-8-18(2,3)19-16(15)12-14(13)7-10-20/h11-12,19H,4-10H2,1-3H3
InChIKeyZALCVJMILDBXHY-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.38
Rot. Bonds1

About ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate

ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 70667145) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
PubChem CID70667145
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nameethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCCOC(=O)N1CCc2cc3c(cc2CC1)NC(C)(C)CC3
InChIInChI=1S/C18H26N2O2/c1-4-22-17(21)20-9-6-13-11-15-5-8-18(2,3)19-16(15)12-14(13)7-10-20/h11-12,19H,4-10H2,1-3H3
InChIKeyZALCVJMILDBXHY-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 46282016
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl 4-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate
CID 13136738
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982490
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
ethyl 4-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate;hydrochloride
CID 13136739
ethyl spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
CID 97411107
4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
CID 167691603

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate (CID 70667145) is ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate is CCOC(=O)N1CCc2cc3c(cc2CC1)NC(C)(C)CC3.
What is the InChIKey of ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is ZALCVJMILDBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-22-17(21)20-9-6-13-11-15-5-8-18(2,3)19-16(15)12-14(13)7-10-20/h11-12,19H,4-10H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 70667145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).