tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C25H36N4O2 — CID 176754580

About tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176754580) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 176754580
• Molecular Formula: C25H36N4O2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.28
• IUPAC Name: tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: C[C@H]1CC=C(c2ccc3cn([C@@H]4CCN(C)C[C@H]4C)nc3c2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H36N4O2/c1-17-7-10-23(28(14-17)24(30)31-25(3,4)5)19-8-9-20-16-29(26-21(20)13-19)22-11-12-27(6)15-18(22)2/h8-10,13,16-18,22H,7,11-12,14-15H2,1-6H3/t17-,18+,22+/m0/s1
• InChIKey: CZMXODZHAQVYIX-NJNPRVFISA-N
• XLogP: 5.17
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 176754580) is tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC=C(c2ccc3cn([C@@H]4CCN(C)C[C@H]4C)nc3c2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is CZMXODZHAQVYIX-NJNPRVFISA-N. The full InChI is InChI=1S/C25H36N4O2/c1-17-7-10-23(28(14-17)24(30)31-25(3,4)5)19-8-9-20-16-29(26-21(20)13-19)22-11-12-27(6)15-18(22)2/h8-10,13,16-18,22H,7,11-12,14-15H2,1-6H3/t17-,18+,22+/m0/s1.

What are the key properties of tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176754580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).