tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole

C31H38N6O2 — CID 175932576

IUPACtert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole
SMILESC[C@H]1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3[nH]ncc3c2)=NC1
InChIInChI=1S/C18H23N3O2.C13H15N3/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13/h6-10,12H,5,11H2,1-4H3,(H,19,20);3,5-6,8-9H,2,4,7H2,1H3,(H,15,16)/t12-;9-/m00/s1
InChIKeyJXPFBZFVWUBSIK-MATWGEPFSA-N
MW526.69 g/mol
LogP6.96
Rot. Bonds2

About tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole

tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole (PubChem CID 175932576) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole.

Molecular Properties

Compound Nametert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole
PubChem CID175932576
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Nametert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole
SMILESC[C@H]1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3[nH]ncc3c2)=NC1
InChIInChI=1S/C18H23N3O2.C13H15N3/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13/h6-10,12H,5,11H2,1-4H3,(H,19,20);3,5-6,8-9H,2,4,7H2,1H3,(H,15,16)/t12-;9-/m00/s1
InChIKeyJXPFBZFVWUBSIK-MATWGEPFSA-N
XLogP6.96
TPSA99.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole?
The IUPAC name of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole (CID 175932576) is tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole.
What is the SMILES notation for tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole?
The canonical SMILES for tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole is C[C@H]1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3[nH]ncc3c2)=NC1.
What is the InChIKey of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole?
The InChIKey is JXPFBZFVWUBSIK-MATWGEPFSA-N. The full InChI is InChI=1S/C18H23N3O2.C13H15N3/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13/h6-10,12H,5,11H2,1-4H3,(H,19,20);3,5-6,8-9H,2,4,7H2,1H3,(H,15,16)/t12-;9-/m00/s1.
What are the key properties of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole?
tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole has a molecular weight of 526.69 g/mol, XLogP of 6.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole is sourced from PubChem (CID 175932576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).