CID 178105119

C26H33ClN6O3 — CID 178105119

IUPAC—
SMILESC[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C26H33ClN6O3/c1-16(19-8-6-12-32(19)2)33-24-18(15-28-33)22(27)29-23(30-24)20-17-7-5-10-25(21(17)36-31-20)9-3-4-11-26(25)34-13-14-35-26/h15-16,19H,3-14H2,1-2H3/t16-,19-,25-/m0/s1
InChIKeyHSYCCKKYVLUDHY-GIIVHJRKSA-N
MW513.04 g/mol
LogP4.68
Rot. Bonds3

About CID 178105119

CID 178105119 (PubChem CID 178105119) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol.

Molecular Properties

Compound NameCID 178105119
PubChem CID178105119
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name—
SMILESC[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C26H33ClN6O3/c1-16(19-8-6-12-32(19)2)33-24-18(15-28-33)22(27)29-23(30-24)20-17-7-5-10-25(21(17)36-31-20)9-3-4-11-26(25)34-13-14-35-26/h15-16,19H,3-14H2,1-2H3/t16-,19-,25-/m0/s1
InChIKeyHSYCCKKYVLUDHY-GIIVHJRKSA-N
XLogP4.68
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 178105119?
The IUPAC name of CID 178105119 (CID 178105119) is not available.
What is the SMILES notation for CID 178105119?
The canonical SMILES for CID 178105119 is C[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178105119?
The InChIKey is HSYCCKKYVLUDHY-GIIVHJRKSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-16(19-8-6-12-32(19)2)33-24-18(15-28-33)22(27)29-23(30-24)20-17-7-5-10-25(21(17)36-31-20)9-3-4-11-26(25)34-13-14-35-26/h15-16,19H,3-14H2,1-2H3/t16-,19-,25-/m0/s1.
What are the key properties of CID 178105119?
CID 178105119 has a molecular weight of 513.04 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105119 is sourced from PubChem (CID 178105119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).