tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate

C38H43N5O3 — CID 176894880

IUPACtert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate
SMILESC[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1c1ccc2c(-c3cccnc3OC(c3ccccc3)c3ccccc3)nn(C)c2c1
InChIInChI=1S/C38H43N5O3/c1-26-24-29(41(5)37(44)46-38(2,3)4)21-23-43(26)30-19-20-31-33(25-30)42(6)40-34(31)32-18-13-22-39-36(32)45-35(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-20,22,25-26,29,35H,21,23-24H2,1-6H3/t26-,29-/m1/s1
InChIKeyNRMGTLMYEUJUPT-GGXMVOPNSA-N
MW617.79 g/mol
LogP8.03
Rot. Bonds7

About tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 176894880) has the molecular formula C38H43N5O3 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID176894880
Molecular FormulaC38H43N5O3
Molecular Weight617.79 g/mol
Exact Mass617.34
IUPAC Nametert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate
SMILESC[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1c1ccc2c(-c3cccnc3OC(c3ccccc3)c3ccccc3)nn(C)c2c1
InChIInChI=1S/C38H43N5O3/c1-26-24-29(41(5)37(44)46-38(2,3)4)21-23-43(26)30-19-20-31-33(25-30)42(6)40-34(31)32-18-13-22-39-36(32)45-35(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-20,22,25-26,29,35H,21,23-24H2,1-6H3/t26-,29-/m1/s1
InChIKeyNRMGTLMYEUJUPT-GGXMVOPNSA-N
XLogP8.03
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate
CID 176894885
3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole
CID 168868181
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616948
tert-butyl (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 170616947
tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
CID 170629833
tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 170616756
4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylic acid
CID 170313756
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
tert-butyl N-methyl-N-[1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]carbamate
CID 71977139
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate (CID 176894880) is tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate is C[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1c1ccc2c(-c3cccnc3OC(c3ccccc3)c3ccccc3)nn(C)c2c1.
What is the InChIKey of tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is NRMGTLMYEUJUPT-GGXMVOPNSA-N. The full InChI is InChI=1S/C38H43N5O3/c1-26-24-29(41(5)37(44)46-38(2,3)4)21-23-43(26)30-19-20-31-33(25-30)42(6)40-34(31)32-18-13-22-39-36(32)45-35(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-20,22,25-26,29,35H,21,23-24H2,1-6H3/t26-,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 617.79 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 176894880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).