tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate

C42H48N6O5 — CID 70847503

IUPACtert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Oc2cncc3cc(Nc4ccccn4)ccc23)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C42H48N6O5/c1-28-19-33(46-38(20-28)48(40(50)53-42(5,6)7)25-29-13-9-8-10-14-29)22-31-26-47(39(49)52-41(2,3)4)27-36(31)51-35-24-43-23-30-21-32(16-17-34(30)35)45-37-15-11-12-18-44-37/h8-21,23-24,31,36H,22,25-27H2,1-7H3,(H,44,45)/t31-,36+/m1/s1
InChIKeyYMJBYCUYWIZETG-PJTQZDKOSA-N
MW716.88 g/mol
LogP8.88
Rot. Bonds9

About tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 70847503) has the molecular formula C42H48N6O5 and a molecular weight of 716.88 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID70847503
Molecular FormulaC42H48N6O5
Molecular Weight716.88 g/mol
Exact Mass716.37
IUPAC Nametert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Oc2cncc3cc(Nc4ccccn4)ccc23)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C42H48N6O5/c1-28-19-33(46-38(20-28)48(40(50)53-42(5,6)7)25-29-13-9-8-10-14-29)22-31-26-47(39(49)52-41(2,3)4)27-36(31)51-35-24-43-23-30-21-32(16-17-34(30)35)45-37-15-11-12-18-44-37/h8-21,23-24,31,36H,22,25-27H2,1-7H3,(H,44,45)/t31-,36+/m1/s1
InChIKeyYMJBYCUYWIZETG-PJTQZDKOSA-N
XLogP8.88
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 70847503) is tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Oc2cncc3cc(Nc4ccccn4)ccc23)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is YMJBYCUYWIZETG-PJTQZDKOSA-N. The full InChI is InChI=1S/C42H48N6O5/c1-28-19-33(46-38(20-28)48(40(50)53-42(5,6)7)25-29-13-9-8-10-14-29)22-31-26-47(39(49)52-41(2,3)4)27-36(31)51-35-24-43-23-30-21-32(16-17-34(30)35)45-37-15-11-12-18-44-37/h8-21,23-24,31,36H,22,25-27H2,1-7H3,(H,44,45)/t31-,36+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 716.88 g/mol, XLogP of 8.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[7-(pyridin-2-ylamino)isoquinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70847503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).