CID 168850928

C34H44N6O5 — CID 168850928

IUPAC—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2ccncc2)cc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1
InChIInChI=1S/C34H44N6O5/c1-23-22-39(31(41)44-32(2,3)4)17-8-18-40(23)30-36-26(24-10-15-35-16-11-24)21-27(37-30)28-25-9-7-13-33(29(25)38-45-28)12-5-6-14-34(33)42-19-20-43-34/h10-11,15-16,21,23H,5-9,12-14,17-20,22H2,1-4H3/t23-,33-/m0/s1
InChIKeyGUEDZRSOXANEKZ-WYOOIXGGSA-N
MW616.76 g/mol
LogP5.92
Rot. Bonds3

About CID 168850928

CID 168850928 (PubChem CID 168850928) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol.

Molecular Properties

Compound NameCID 168850928
PubChem CID168850928
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC Name—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2ccncc2)cc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1
InChIInChI=1S/C34H44N6O5/c1-23-22-39(31(41)44-32(2,3)4)17-8-18-40(23)30-36-26(24-10-15-35-16-11-24)21-27(37-30)28-25-9-7-13-33(29(25)38-45-28)12-5-6-14-34(33)42-19-20-43-34/h10-11,15-16,21,23H,5-9,12-14,17-20,22H2,1-4H3/t23-,33-/m0/s1
InChIKeyGUEDZRSOXANEKZ-WYOOIXGGSA-N
XLogP5.92
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 168850928?
The IUPAC name of CID 168850928 (CID 168850928) is not available.
What is the SMILES notation for CID 168850928?
The canonical SMILES for CID 168850928 is C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2ccncc2)cc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1.
What is the InChIKey of CID 168850928?
The InChIKey is GUEDZRSOXANEKZ-WYOOIXGGSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-23-22-39(31(41)44-32(2,3)4)17-8-18-40(23)30-36-26(24-10-15-35-16-11-24)21-27(37-30)28-25-9-7-13-33(29(25)38-45-28)12-5-6-14-34(33)42-19-20-43-34/h10-11,15-16,21,23H,5-9,12-14,17-20,22H2,1-4H3/t23-,33-/m0/s1.
What are the key properties of CID 168850928?
CID 168850928 has a molecular weight of 616.76 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168850928 is sourced from PubChem (CID 168850928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).