tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate

C21H26N4O3 — CID 166313247

IUPACtert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N(Cc2ccncc2)C2CC2)n1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)23-13-16-5-4-6-18(24-16)19(26)25(17-7-8-17)14-15-9-11-22-12-10-15/h4-6,9-12,17H,7-8,13-14H2,1-3H3,(H,23,27)
InChIKeyKSDIVDBGSWOBGO-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate (PubChem CID 166313247) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate
PubChem CID166313247
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N(Cc2ccncc2)C2CC2)n1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)23-13-16-5-4-6-18(24-16)19(26)25(17-7-8-17)14-15-9-11-22-12-10-15/h4-6,9-12,17H,7-8,13-14H2,1-3H3,(H,23,27)
InChIKeyKSDIVDBGSWOBGO-UHFFFAOYSA-N
XLogP3.31
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate
CID 59201755
N-cyclopropyl-3-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 47011279
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
N-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 47011273
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
N-cyclopropyl-3-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 60674055
2-(1-aminoethyl)-N-cyclopropyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66388889
tert-butyl N-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]carbamate
CID 140925195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate (CID 166313247) is tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C(=O)N(Cc2ccncc2)C2CC2)n1.
What is the InChIKey of tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is KSDIVDBGSWOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)23-13-16-5-4-6-18(24-16)19(26)25(17-7-8-17)14-15-9-11-22-12-10-15/h4-6,9-12,17H,7-8,13-14H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 166313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).