tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

C25H34N6O3 — CID 164543603

IUPACtert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
SMILES[H]/N=C(\C=C)C(=O)Nc1cc(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C25H34N6O3/c1-6-22(26)23(32)28-20-10-18(11-21(12-20)31-13-17(2)27-16-31)14-30-9-7-8-19(15-30)29-24(33)34-25(3,4)5/h6,10-13,16,19,26H,1,7-9,14-15H2,2-5H3,(H,28,32)(H,29,33)/b26-22+/t19-/m0/s1
InChIKeyYOOMZLKOZOFFRP-KYVIQDPYSA-N
MW466.59 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543603) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID164543603
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Nametert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
SMILES[H]/N=C(\C=C)C(=O)Nc1cc(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C25H34N6O3/c1-6-22(26)23(32)28-20-10-18(11-21(12-20)31-13-17(2)27-16-31)14-30-9-7-8-19(15-30)29-24(33)34-25(3,4)5/h6,10-13,16,19,26H,1,7-9,14-15H2,2-5H3,(H,28,32)(H,29,33)/b26-22+/t19-/m0/s1
InChIKeyYOOMZLKOZOFFRP-KYVIQDPYSA-N
XLogP3.81
TPSA112.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543580
tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543648
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543116
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 160666814
tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 171433744
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543541
tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543540
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;methane
CID 163754214
N-methyl-1-[[3-(methylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 164543483
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
CID 174225747
N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
CID 164543112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (CID 164543603) is tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is [H]/N=C(\C=C)C(=O)Nc1cc(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc(-n2cnc(C)c2)c1.
What is the InChIKey of tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is YOOMZLKOZOFFRP-KYVIQDPYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-6-22(26)23(32)28-20-10-18(11-21(12-20)31-13-17(2)27-16-31)14-30-9-7-8-19(15-30)29-24(33)34-25(3,4)5/h6,10-13,16,19,26H,1,7-9,14-15H2,2-5H3,(H,28,32)(H,29,33)/b26-22+/t19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 466.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).