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

C43H52N6O4 — CID 170616948

IUPACtert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CCN1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C43H52N6O4/c1-31-27-49(25-24-48(31)28-32-20-22-47(23-21-32)42(50)53-43(2,3)4)35-16-17-36-38(26-35)46(5)45-40(36)37-18-19-39(51-29-33-12-8-6-9-13-33)44-41(37)52-30-34-14-10-7-11-15-34/h6-19,26,31-32H,20-25,27-30H2,1-5H3/t31-/m1/s1
InChIKeyBSGFZFSONAEHQE-WJOKGBTCSA-N
MW716.93 g/mol
LogP7.95
Rot. Bonds10

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

tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 170616948) has the molecular formula C43H52N6O4 and a molecular weight of 716.93 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID170616948
Molecular FormulaC43H52N6O4
Molecular Weight716.93 g/mol
Exact Mass716.41
IUPAC Nametert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CCN1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C43H52N6O4/c1-31-27-49(25-24-48(31)28-32-20-22-47(23-21-32)42(50)53-43(2,3)4)35-16-17-36-38(26-35)46(5)45-40(36)37-18-19-39(51-29-33-12-8-6-9-13-33)44-41(37)52-30-34-14-10-7-11-15-34/h6-19,26,31-32H,20-25,27-30H2,1-5H3/t31-/m1/s1
InChIKeyBSGFZFSONAEHQE-WJOKGBTCSA-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

Analyze tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[(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 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]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
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
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
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 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
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 (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
4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylic acid
CID 170313756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate is C[C@@H]1CN(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CCN1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is BSGFZFSONAEHQE-WJOKGBTCSA-N. The full InChI is InChI=1S/C43H52N6O4/c1-31-27-49(25-24-48(31)28-32-20-22-47(23-21-32)42(50)53-43(2,3)4)35-16-17-36-38(26-35)46(5)45-40(36)37-18-19-39(51-29-33-12-8-6-9-13-33)44-41(37)52-30-34-14-10-7-11-15-34/h6-19,26,31-32H,20-25,27-30H2,1-5H3/t31-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-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-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170616948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).