tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate

C33H34N5O2+ — CID 137079135

IUPACtert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate
SMILESC=c1c(-c2ccn[nH]2)c[n+]2c(c1C)N=C(c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)C=2c1ccccc1
InChIInChI=1S/C33H33N5O2/c1-21-22(2)30-35-28(29(24-10-7-6-8-11-24)38(30)20-26(21)27-16-19-34-37-27)23-12-14-25(15-13-23)33(17-9-18-33)36-31(39)40-32(3,4)5/h6-8,10-16,19-20H,1,9,17-18H2,2-5H3,(H-,34,35,36,37,39)/p+1
InChIKeyPKGLQHDXGNDYFM-UHFFFAOYSA-O
MW532.67 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate (PubChem CID 137079135) has the molecular formula C33H34N5O2+ and a molecular weight of 532.67 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate
PubChem CID137079135
Molecular FormulaC33H34N5O2+
Molecular Weight532.67 g/mol
Exact Mass532.27
IUPAC Nametert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate
SMILESC=c1c(-c2ccn[nH]2)c[n+]2c(c1C)N=C(c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)C=2c1ccccc1
InChIInChI=1S/C33H33N5O2/c1-21-22(2)30-35-28(29(24-10-7-6-8-11-24)38(30)20-26(21)27-16-19-34-37-27)23-12-14-25(15-13-23)33(17-9-18-33)36-31(39)40-32(3,4)5/h6-8,10-16,19-20H,1,9,17-18H2,2-5H3,(H-,34,35,36,37,39)/p+1
InChIKeyPKGLQHDXGNDYFM-UHFFFAOYSA-O
XLogP5.55
TPSA85.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-(2-phenylfuro[3,2-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate
CID 86674394
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[1-[4-(6-ethyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 123698040
[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid
CID 118431099
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
CID 161025126
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 67255234
tert-butyl N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclobutyl]carbamate
CID 175356304
tert-butyl N-[1-[4-(3-phenyl-7-pyrazol-1-ylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665928
tert-butyl N-[1-[4-(3-hydroxy-2-methyl-8-phenyl-4,5-dihydroimidazo[4,5-f]quinolin-7-yl)phenyl]cyclobutyl]carbamate
CID 123557753
tert-butyl N-[1-[4-(8-methoxy-4-oxo-2-phenylpyrano[2,3-c]pyridin-3-yl)phenyl]cyclobutyl]carbamate
CID 67067750
tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
CID 67207846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate (CID 137079135) is tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate is C=c1c(-c2ccn[nH]2)c[n+]2c(c1C)N=C(c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)C=2c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is PKGLQHDXGNDYFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33N5O2/c1-21-22(2)30-35-28(29(24-10-7-6-8-11-24)38(30)20-26(21)27-16-19-34-37-27)23-12-14-25(15-13-23)33(17-9-18-33)36-31(39)40-32(3,4)5/h6-8,10-16,19-20H,1,9,17-18H2,2-5H3,(H-,34,35,36,37,39)/p+1.
What are the key properties of tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 532.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[8-methyl-7-methylidene-3-phenyl-6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 137079135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).