tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate

C40H45N5O4 — CID 170432512

IUPACtert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(NC3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c21
InChIInChI=1S/C40H45N5O4/c1-39(2,3)49-38(46)45-26-40(27-45)22-20-30(21-23-40)41-33-17-11-16-31-35(43-44(4)36(31)33)32-18-19-34(47-24-28-12-7-5-8-13-28)42-37(32)48-25-29-14-9-6-10-15-29/h5-19,30,41H,20-27H2,1-4H3
InChIKeyJHMWJEKXHURXDG-UHFFFAOYSA-N
MW659.83 g/mol
LogP8.38
Rot. Bonds9

About tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 170432512) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID170432512
Molecular FormulaC40H45N5O4
Molecular Weight659.83 g/mol
Exact Mass659.35
IUPAC Nametert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(NC3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c21
InChIInChI=1S/C40H45N5O4/c1-39(2,3)49-38(46)45-26-40(27-45)22-20-30(21-23-40)41-33-17-11-16-31-35(43-44(4)36(31)33)32-18-19-34(47-24-28-12-7-5-8-13-28)42-37(32)48-25-29-14-9-6-10-15-29/h5-19,30,41H,20-27H2,1-4H3
InChIKeyJHMWJEKXHURXDG-UHFFFAOYSA-N
XLogP8.38
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 8-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 170433468
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
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 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432567
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
tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170433010
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate (CID 170432512) is tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(NC3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c21.
What is the InChIKey of tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is JHMWJEKXHURXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-39(2,3)49-38(46)45-26-40(27-45)22-20-30(21-23-40)41-33-17-11-16-31-35(43-44(4)36(31)33)32-18-19-34(47-24-28-12-7-5-8-13-28)42-37(32)48-25-29-14-9-6-10-15-29/h5-19,30,41H,20-27H2,1-4H3.
What are the key properties of tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 659.83 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 170432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).