tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate

C38H43N5O4 — CID 169265542

IUPACtert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)43-22-20-29(21-23-43)41(4)30-16-17-31-33(24-30)42(5)40-35(31)32-18-19-34(45-25-27-12-8-6-9-13-27)39-36(32)46-26-28-14-10-7-11-15-28/h6-19,24,29H,20-23,25-26H2,1-5H3
InChIKeyDAFHPPIOANVKEW-UHFFFAOYSA-N
MW633.79 g/mol
LogP7.63
Rot. Bonds9

About tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 169265542) has the molecular formula C38H43N5O4 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
PubChem CID169265542
Molecular FormulaC38H43N5O4
Molecular Weight633.79 g/mol
Exact Mass633.33
IUPAC Nametert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)43-22-20-29(21-23-43)41(4)30-16-17-31-33(24-30)42(5)40-35(31)32-18-19-34(45-25-27-12-8-6-9-13-27)39-36(32)46-26-28-14-10-7-11-15-28/h6-19,24,29H,20-23,25-26H2,1-5H3
InChIKeyDAFHPPIOANVKEW-UHFFFAOYSA-N
XLogP7.63
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylic acid
CID 170313756
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
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
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 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
CID 170432913
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 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
CID 178161213
tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432961
tert-butyl (6S,7S)-7-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617010
[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid
CID 170313754
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681
tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
CID 170629833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate (CID 169265542) is tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate is CN(c1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is DAFHPPIOANVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)43-22-20-29(21-23-43)41(4)30-16-17-31-33(24-30)42(5)40-35(31)32-18-19-34(45-25-27-12-8-6-9-13-27)39-36(32)46-26-28-14-10-7-11-15-28/h6-19,24,29H,20-23,25-26H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 169265542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).