tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate

C29H31N7O2 — CID 135992165

IUPACtert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3[nH]nc(-c4cnc(-c5ccncc5)[nH]4)c3c2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N7O2/c1-6-36(28(37)38-29(3,4)5)17-21-14-31-15-23(18(21)2)20-7-8-24-22(13-20)26(35-34-24)25-16-32-27(33-25)19-9-11-30-12-10-19/h7-16H,6,17H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyQRTUYUIHIBYUGS-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate

tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 135992165) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID135992165
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Nametert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3[nH]nc(-c4cnc(-c5ccncc5)[nH]4)c3c2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N7O2/c1-6-36(28(37)38-29(3,4)5)17-21-14-31-15-23(18(21)2)20-7-8-24-22(13-20)26(35-34-24)25-16-32-27(33-25)19-9-11-30-12-10-19/h7-16H,6,17H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyQRTUYUIHIBYUGS-UHFFFAOYSA-N
XLogP6.14
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid
CID 135992172
tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione
CID 158565040
tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-(morpholine-4-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
CID 135992186
tert-butyl N-ethyl-N-[[5-[3-[5-(3-methoxypropylcarbamoyl)-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(3-methoxypropyl)-4-phenyl-1H-imidazole-5-carboxamide
CID 158982564
tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
CID 135992087
2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-propan-2-yl-1H-imidazole-5-carboxamide
CID 135524948
1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone
CID 135992288
N-[3-(dimethylamino)propyl]-2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-methyl-1H-imidazole-5-carboxamide
CID 135992290
tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
CID 135992362
4-methyl-5-[3-(5-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 135992344
2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-imidazole-5-carboxamide
CID 135537710
tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
CID 135992164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate (CID 135992165) is tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate is CCN(Cc1cncc(-c2ccc3[nH]nc(-c4cnc(-c5ccncc5)[nH]4)c3c2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is QRTUYUIHIBYUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-6-36(28(37)38-29(3,4)5)17-21-14-31-15-23(18(21)2)20-7-8-24-22(13-20)26(35-34-24)25-16-32-27(33-25)19-9-11-30-12-10-19/h7-16H,6,17H2,1-5H3,(H,32,33)(H,34,35).
What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[4-methyl-5-[3-(2-pyridin-4-yl-1H-imidazol-5-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).