CID 59482513

C36H57N8O4 — CID 59482513

IUPAC—
SMILESCC1(C)CC(Nc2nc(Oc3ccccc3)nc(N(C3CC(C)(C)N([O])C(C)(C)C3)C3CC(C)(C)N([O])C(C)(C)C3)n2)CC(C)(C)N1[O]
InChIInChI=1S/C36H57N8O4/c1-31(2)18-24(19-32(3,4)42(31)45)37-28-38-29(40-30(39-28)48-27-16-14-13-15-17-27)41(25-20-33(5,6)43(46)34(7,8)21-25)26-22-35(9,10)44(47)36(11,12)23-26/h13-17,24-26H,18-23H2,1-12H3,(H,37,38,39,40)
InChIKeyMWCSWOAEKLWZQY-UHFFFAOYSA-N
MW665.90 g/mol
LogP6.98
Rot. Bonds7

About CID 59482513

CID 59482513 (PubChem CID 59482513) has the molecular formula C36H57N8O4 and a molecular weight of 665.90 g/mol.

Molecular Properties

Compound NameCID 59482513
PubChem CID59482513
Molecular FormulaC36H57N8O4
Molecular Weight665.90 g/mol
Exact Mass665.45
IUPAC Name—
SMILESCC1(C)CC(Nc2nc(Oc3ccccc3)nc(N(C3CC(C)(C)N([O])C(C)(C)C3)C3CC(C)(C)N([O])C(C)(C)C3)n2)CC(C)(C)N1[O]
InChIInChI=1S/C36H57N8O4/c1-31(2)18-24(19-32(3,4)42(31)45)37-28-38-29(40-30(39-28)48-27-16-14-13-15-17-27)41(25-20-33(5,6)43(46)34(7,8)21-25)26-22-35(9,10)44(47)36(11,12)23-26/h13-17,24-26H,18-23H2,1-12H3,(H,37,38,39,40)
InChIKeyMWCSWOAEKLWZQY-UHFFFAOYSA-N
XLogP6.98
TPSA132.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.90
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 59482513?
The IUPAC name of CID 59482513 (CID 59482513) is not available.
What is the SMILES notation for CID 59482513?
The canonical SMILES for CID 59482513 is CC1(C)CC(Nc2nc(Oc3ccccc3)nc(N(C3CC(C)(C)N([O])C(C)(C)C3)C3CC(C)(C)N([O])C(C)(C)C3)n2)CC(C)(C)N1[O].
What is the InChIKey of CID 59482513?
The InChIKey is MWCSWOAEKLWZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N8O4/c1-31(2)18-24(19-32(3,4)42(31)45)37-28-38-29(40-30(39-28)48-27-16-14-13-15-17-27)41(25-20-33(5,6)43(46)34(7,8)21-25)26-22-35(9,10)44(47)36(11,12)23-26/h13-17,24-26H,18-23H2,1-12H3,(H,37,38,39,40).
What are the key properties of CID 59482513?
CID 59482513 has a molecular weight of 665.90 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59482513 is sourced from PubChem (CID 59482513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).