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

C37H41N5O3 — CID 176894885

IUPACtert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1c1ccc2c(-c3cccnc3OC(c3ccccc3)c3ccccc3)nn(C)c2c1
InChIInChI=1S/C37H41N5O3/c1-25-23-28(39-36(43)45-37(2,3)4)20-22-42(25)29-18-19-30-32(24-29)41(5)40-33(30)31-17-12-21-38-35(31)44-34(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-19,21,24-25,28,34H,20,22-23H2,1-5H3,(H,39,43)/t25-,28-/m1/s1
InChIKeyBKZJBRVUINCQNM-LEAFIULHSA-N
MW603.77 g/mol
LogP7.69
Rot. Bonds7

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

tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate (PubChem CID 176894885) has the molecular formula C37H41N5O3 and a molecular weight of 603.77 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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate
PubChem CID176894885
Molecular FormulaC37H41N5O3
Molecular Weight603.77 g/mol
Exact Mass603.32
IUPAC Nametert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1c1ccc2c(-c3cccnc3OC(c3ccccc3)c3ccccc3)nn(C)c2c1
InChIInChI=1S/C37H41N5O3/c1-25-23-28(39-36(43)45-37(2,3)4)20-22-42(25)29-18-19-30-32(24-29)41(5)40-33(30)31-17-12-21-38-35(31)44-34(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-19,21,24-25,28,34H,20,22-23H2,1-5H3,(H,39,43)/t25-,28-/m1/s1
InChIKeyBKZJBRVUINCQNM-LEAFIULHSA-N
XLogP7.69
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 57.69
H-Bond Donors ≤ 51
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]-N-methylcarbamate
CID 176894880
3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole
CID 168868181
tert-butyl N-[1-(2-tert-butylpyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395545
tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395576
tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 133395581
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
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 N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395634
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
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

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]carbamate?
The IUPAC name of tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate (CID 176894885) is tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate.
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]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate is C[C@@H]1C[C@H](NC(=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]carbamate?
The InChIKey is BKZJBRVUINCQNM-LEAFIULHSA-N. The full InChI is InChI=1S/C37H41N5O3/c1-25-23-28(39-36(43)45-37(2,3)4)20-22-42(25)29-18-19-30-32(24-29)41(5)40-33(30)31-17-12-21-38-35(31)44-34(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-19,21,24-25,28,34H,20,22-23H2,1-5H3,(H,39,43)/t25-,28-/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]carbamate?
tert-butyl N-[(2R,4R)-1-[3-(2-benzhydryloxy-3-pyridinyl)-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]carbamate has a molecular weight of 603.77 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 176894885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).