[1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid

C21H25N3O2 — CID 67068373

IUPAC[1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CC1Cc1cc(CCC#N)cc2cccnc12
InChIInChI=1S/C21H25N3O2/c1-20(2,3)21(24-19(25)26)13-17(21)12-16-11-14(6-4-8-22)10-15-7-5-9-23-18(15)16/h5,7,9-11,17,24H,4,6,12-13H2,1-3H3,(H,25,26)
InChIKeyIKDHKMMPFFSLFT-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.31
Rot. Bonds5

About [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid

[1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid (PubChem CID 67068373) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid
PubChem CID67068373
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CC1Cc1cc(CCC#N)cc2cccnc12
InChIInChI=1S/C21H25N3O2/c1-20(2,3)21(24-19(25)26)13-17(21)12-16-11-14(6-4-8-22)10-15-7-5-9-23-18(15)16/h5,7,9-11,17,24H,4,6,12-13H2,1-3H3,(H,25,26)
InChIKeyIKDHKMMPFFSLFT-UHFFFAOYSA-N
XLogP4.31
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid (CID 67068373) is [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid is CC(C)(C)C1(NC(=O)O)CC1Cc1cc(CCC#N)cc2cccnc12.
What is the InChIKey of [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid?
The InChIKey is IKDHKMMPFFSLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-20(2,3)21(24-19(25)26)13-17(21)12-16-11-14(6-4-8-22)10-15-7-5-9-23-18(15)16/h5,7,9-11,17,24H,4,6,12-13H2,1-3H3,(H,25,26).
What are the key properties of [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid?
[1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid has a molecular weight of 351.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-[[6-(2-cyanoethyl)quinolin-8-yl]methyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 67068373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).