tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate

C43H52N6O4 — CID 178161213

IUPACtert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(CC4(C)CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C43H52N6O4/c1-42(2,3)53-41(50)49-22-20-43(4,21-23-49)31-47-24-26-48(27-25-47)34-16-17-35-37(28-34)46(5)45-39(35)36-18-19-38(51-29-32-12-8-6-9-13-32)44-40(36)52-30-33-14-10-7-11-15-33/h6-19,28H,20-27,29-31H2,1-5H3
InChIKeyMGGKRACXZUBHMR-UHFFFAOYSA-N
MW716.93 g/mol
LogP7.95
Rot. Bonds10

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

tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 178161213) has the molecular formula C43H52N6O4 and a molecular weight of 716.93 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
PubChem CID178161213
Molecular FormulaC43H52N6O4
Molecular Weight716.93 g/mol
Exact Mass716.41
IUPAC Nametert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(CC4(C)CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C43H52N6O4/c1-42(2,3)53-41(50)49-22-20-43(4,21-23-49)31-47-24-26-48(27-25-47)34-16-17-35-37(28-34)46(5)45-39(35)36-18-19-38(51-29-32-12-8-6-9-13-32)44-40(36)52-30-33-14-10-7-11-15-33/h6-19,28H,20-27,29-31H2,1-5H3
InChIKeyMGGKRACXZUBHMR-UHFFFAOYSA-N
XLogP7.95
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[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-[[(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-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
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-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
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
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(CC4(C)CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21.
What is the InChIKey of tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is MGGKRACXZUBHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6O4/c1-42(2,3)53-41(50)49-22-20-43(4,21-23-49)31-47-24-26-48(27-25-47)34-16-17-35-37(28-34)46(5)45-39(35)36-18-19-38(51-29-32-12-8-6-9-13-32)44-40(36)52-30-33-14-10-7-11-15-33/h6-19,28H,20-27,29-31H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 716.93 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 178161213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).