ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen

C25H38N4O3 — CID 162020826

IUPACethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CCCN(C(N)=O)c4ccccc43)CC1)C2.[H][H]
InChIInChI=1S/C25H36N4O3.H2/c1-2-32-24(31)29-18-8-9-19(29)17-20(16-18)27-14-11-25(12-15-27)10-5-13-28(23(26)30)22-7-4-3-6-21(22)25;/h3-4,6-7,18-20H,2,5,8-17H2,1H3,(H2,26,30);1H
InChIKeyYUSLLBXIQRLHFW-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.10
Rot. Bonds2

About ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen

ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen (PubChem CID 162020826) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
PubChem CID162020826
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Nameethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CCCN(C(N)=O)c4ccccc43)CC1)C2.[H][H]
InChIInChI=1S/C25H36N4O3.H2/c1-2-32-24(31)29-18-8-9-19(29)17-20(16-18)27-14-11-25(12-15-27)10-5-13-28(23(26)30)22-7-4-3-6-21(22)25;/h3-4,6-7,18-20H,2,5,8-17H2,1H3,(H2,26,30);1H
InChIKeyYUSLLBXIQRLHFW-UHFFFAOYSA-N
XLogP4.10
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen with MolForge

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Related Compounds

2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433156
but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433350
methyl 3-[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24798287
ethyl 4-[1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate;molecular hydrogen
CID 158646757
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089651
ethyl 3-[2-(2-hydroxy-2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11993587
ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089704
ethyl 4-[1-(piperidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433227
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089637
tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
CID 143533103
ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089808
ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen (CID 162020826) is ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen is CCOC(=O)N1C2CCC1CC(N1CCC3(CCCN(C(N)=O)c4ccccc43)CC1)C2.[H][H].
What is the InChIKey of ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?
The InChIKey is YUSLLBXIQRLHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.H2/c1-2-32-24(31)29-18-8-9-19(29)17-20(16-18)27-14-11-25(12-15-27)10-5-13-28(23(26)30)22-7-4-3-6-21(22)25;/h3-4,6-7,18-20H,2,5,8-17H2,1H3,(H2,26,30);1H.
What are the key properties of ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?
ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen has a molecular weight of 442.60 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen is sourced from PubChem (CID 162020826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).