tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate

C28H33Cl2N3O5 — CID 138457996

IUPACtert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate
SMILESCOc1ccc(Cn2nc(NC(=O)OC(C)(C)C)c3c2CC(c2c(Cl)c(OC)cc(OC)c2Cl)CC3)cc1
InChIInChI=1S/C28H33Cl2N3O5/c1-28(2,3)38-27(34)31-26-19-12-9-17(23-24(29)21(36-5)14-22(37-6)25(23)30)13-20(19)33(32-26)15-16-7-10-18(35-4)11-8-16/h7-8,10-11,14,17H,9,12-13,15H2,1-6H3,(H,31,32,34)
InChIKeyNEARMNVBLSVWKP-UHFFFAOYSA-N
MW562.49 g/mol
LogP6.88
Rot. Bonds7

About tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate

tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate (PubChem CID 138457996) has the molecular formula C28H33Cl2N3O5 and a molecular weight of 562.49 g/mol. Its IUPAC name is tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate
PubChem CID138457996
Molecular FormulaC28H33Cl2N3O5
Molecular Weight562.49 g/mol
Exact Mass561.18
IUPAC Nametert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate
SMILESCOc1ccc(Cn2nc(NC(=O)OC(C)(C)C)c3c2CC(c2c(Cl)c(OC)cc(OC)c2Cl)CC3)cc1
InChIInChI=1S/C28H33Cl2N3O5/c1-28(2,3)38-27(34)31-26-19-12-9-17(23-24(29)21(36-5)14-22(37-6)25(23)30)13-20(19)33(32-26)15-16-7-10-18(35-4)11-8-16/h7-8,10-11,14,17H,9,12-13,15H2,1-6H3,(H,31,32,34)
InChIKeyNEARMNVBLSVWKP-UHFFFAOYSA-N
XLogP6.88
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole
CID 154697610
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 177360111
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazol-3-amine
CID 151915585
3-tert-butyl-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzamide
CID 71588503
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720
tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate
CID 163228386
1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 170928567
3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 82592413
tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118624123
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate (CID 138457996) is tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate is COc1ccc(Cn2nc(NC(=O)OC(C)(C)C)c3c2CC(c2c(Cl)c(OC)cc(OC)c2Cl)CC3)cc1.
What is the InChIKey of tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate?
The InChIKey is NEARMNVBLSVWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O5/c1-28(2,3)38-27(34)31-26-19-12-9-17(23-24(29)21(36-5)14-22(37-6)25(23)30)13-20(19)33(32-26)15-16-7-10-18(35-4)11-8-16/h7-8,10-11,14,17H,9,12-13,15H2,1-6H3,(H,31,32,34).
What are the key properties of tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate?
tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate has a molecular weight of 562.49 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate is sourced from PubChem (CID 138457996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).