tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate

C40H45N5O4 — CID 170432567

IUPACtert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)C3)c21
InChIInChI=1S/C40H45N5O4/c1-39(2,3)49-38(46)45-23-12-21-40(28-45)22-24-44(27-40)33-18-11-17-31-35(42-43(4)36(31)33)32-19-20-34(47-25-29-13-7-5-8-14-29)41-37(32)48-26-30-15-9-6-10-16-30/h5-11,13-20H,12,21-28H2,1-4H3
InChIKeyPPLPBXRFRPPIHS-UHFFFAOYSA-N
MW659.83 g/mol
LogP8.02
Rot. Bonds8

About tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate

tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 170432567) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID170432567
Molecular FormulaC40H45N5O4
Molecular Weight659.83 g/mol
Exact Mass659.35
IUPAC Nametert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)C3)c21
InChIInChI=1S/C40H45N5O4/c1-39(2,3)49-38(46)45-23-12-21-40(28-45)22-24-44(27-40)33-18-11-17-31-35(42-43(4)36(31)33)32-19-20-34(47-25-29-13-7-5-8-14-29)41-37(32)48-26-30-15-9-6-10-16-30/h5-11,13-20H,12,21-28H2,1-4H3
InChIKeyPPLPBXRFRPPIHS-UHFFFAOYSA-N
XLogP8.02
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 58.02
H-Bond Donors ≤ 50
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 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432512
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
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 (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
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
CID 170629828
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
CID 170433300
tert-butyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432555
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 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 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 170432567) is tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)C3)c21.
What is the InChIKey of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is PPLPBXRFRPPIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-39(2,3)49-38(46)45-23-12-21-40(28-45)22-24-44(27-40)33-18-11-17-31-35(42-43(4)36(31)33)32-19-20-34(47-25-29-13-7-5-8-14-29)41-37(32)48-26-30-15-9-6-10-16-30/h5-11,13-20H,12,21-28H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 659.83 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 170432567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).