tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate

C22H26N3O2+ — CID 86651203

IUPACtert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=[C+]C2=C(C=C1)N1CC=C(CC#N)C=C1C2(C)C
InChIInChI=1S/C22H25N3O2/c1-21(2,3)27-20(26)24-14-16-6-7-18-17(12-16)22(4,5)19-13-15(8-10-23)9-11-25(18)19/h6-7,9,13H,8,11,14H2,1-5H3/p+1
InChIKeyQJHKCZMZOVYOED-UHFFFAOYSA-O
MW364.47 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate

tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate (PubChem CID 86651203) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate
PubChem CID86651203
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Nametert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=[C+]C2=C(C=C1)N1CC=C(CC#N)C=C1C2(C)C
InChIInChI=1S/C22H25N3O2/c1-21(2,3)27-20(26)24-14-16-6-7-18-17(12-16)22(4,5)19-13-15(8-10-23)9-11-25(18)19/h6-7,9,13H,8,11,14H2,1-5H3/p+1
InChIKeyQJHKCZMZOVYOED-UHFFFAOYSA-O
XLogP4.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
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tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
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CID 70852257
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate (CID 86651203) is tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1=[C+]C2=C(C=C1)N1CC=C(CC#N)C=C1C2(C)C.
What is the InChIKey of tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate?
The InChIKey is QJHKCZMZOVYOED-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O2/c1-21(2,3)27-20(26)24-14-16-6-7-18-17(12-16)22(4,5)19-13-15(8-10-23)9-11-25(18)19/h6-7,9,13H,8,11,14H2,1-5H3/p+1.
What are the key properties of tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate?
tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate has a molecular weight of 364.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate is sourced from PubChem (CID 86651203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).