tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate

C46H72N10O2 — CID 138690827

IUPACtert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)N1CCN(Cc2ccc3c(c2)C(c2c(CN4CCN(C(C)CC5CN(Cc6ccncc6)CCN5C(C)C)CC4)cnn2C)CN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H72N10O2/c1-34(2)53-21-16-50(17-22-53)30-38-10-11-43-41(27-38)42(33-56(43)45(57)58-46(6,7)8)44-39(28-48-49(44)9)31-51-18-23-54(24-19-51)36(5)26-40-32-52(20-25-55(40)35(3)4)29-37-12-14-47-15-13-37/h10-15,27-28,34-36,40,42H,16-26,29-33H2,1-9H3
InChIKeyJTTFSTYEOZXGAO-UHFFFAOYSA-N
MW797.15 g/mol
LogP5.72
Rot. Bonds12

About tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 138690827) has the molecular formula C46H72N10O2 and a molecular weight of 797.15 g/mol. Its IUPAC name is tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID138690827
Molecular FormulaC46H72N10O2
Molecular Weight797.15 g/mol
Exact Mass796.58
IUPAC Nametert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)N1CCN(Cc2ccc3c(c2)C(c2c(CN4CCN(C(C)CC5CN(Cc6ccncc6)CCN5C(C)C)CC4)cnn2C)CN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H72N10O2/c1-34(2)53-21-16-50(17-22-53)30-38-10-11-43-41(27-38)42(33-56(43)45(57)58-46(6,7)8)44-39(28-48-49(44)9)31-51-18-23-54(24-19-51)36(5)26-40-32-52(20-25-55(40)35(3)4)29-37-12-14-47-15-13-37/h10-15,27-28,34-36,40,42H,16-26,29-33H2,1-9H3
InChIKeyJTTFSTYEOZXGAO-UHFFFAOYSA-N
XLogP5.72
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.15
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate (CID 138690827) is tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate is CC(C)N1CCN(Cc2ccc3c(c2)C(c2c(CN4CCN(C(C)CC5CN(Cc6ccncc6)CCN5C(C)C)CC4)cnn2C)CN3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is JTTFSTYEOZXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N10O2/c1-34(2)53-21-16-50(17-22-53)30-38-10-11-43-41(27-38)42(33-56(43)45(57)58-46(6,7)8)44-39(28-48-49(44)9)31-51-18-23-54(24-19-51)36(5)26-40-32-52(20-25-55(40)35(3)4)29-37-12-14-47-15-13-37/h10-15,27-28,34-36,40,42H,16-26,29-33H2,1-9H3.
What are the key properties of tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 797.15 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 138690827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).