tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate

C44H51N5O4 — CID 170617118

About tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 170617118) has the molecular formula C44H51N5O4 and a molecular weight of 713.92 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 170617118
• Molecular Formula: C44H51N5O4
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.39
• IUPAC Name: tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: C[C@@H](C1CCN(C(=O)OC(C)(C)C)CC1)N1CC=C(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CC1
• InChI: InChI=1S/C44H51N5O4/c1-31(34-20-26-49(27-21-34)43(50)53-44(2,3)4)48-24-22-35(23-25-48)36-16-17-37-39(28-36)47(5)46-41(37)38-18-19-40(51-29-32-12-8-6-9-13-32)45-42(38)52-30-33-14-10-7-11-15-33/h6-19,22,28,31,34H,20-21,23-27,29-30H2,1-5H3/t31-/m0/s1
• InChIKey: KQORIVDTLOFQTL-HKBQPEDESA-N
• XLogP: 8.92
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate (CID 170617118) is tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate is C[C@@H](C1CCN(C(=O)OC(C)(C)C)CC1)N1CC=C(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CC1.

What is the InChIKey of tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is KQORIVDTLOFQTL-HKBQPEDESA-N. The full InChI is InChI=1S/C44H51N5O4/c1-31(34-20-26-49(27-21-34)43(50)53-44(2,3)4)48-24-22-35(23-25-48)36-16-17-37-39(28-36)47(5)46-41(37)38-18-19-40(51-29-32-12-8-6-9-13-32)45-42(38)52-30-33-14-10-7-11-15-33/h6-19,22,28,31,34H,20-21,23-27,29-30H2,1-5H3/t31-/m0/s1.

What are the key properties of tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 713.92 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170617118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).