CID 164935568

C23H28BClN8O3SY — CID 164935568

IUPAC—
SMILESCc1nc(Nc2cnc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.[H]/N=C(\[B])O.[Y]
InChIInChI=1S/C22H26ClN7O2S.CH2BNO.Y/c1-14-4-3-5-16(23)20(14)28-21(32)22-24-13-19(33-22)27-17-12-18(26-15(2)25-17)30-8-6-29(7-9-30)10-11-31;2-1(3)4;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,25,26,27);(H2,3,4);
InChIKeyIPOMZGVFXVNPKP-UHFFFAOYSA-N
MW631.77 g/mol
LogP2.96
Rot. Bonds7

About CID 164935568

CID 164935568 (PubChem CID 164935568) has the molecular formula C23H28BClN8O3SY and a molecular weight of 631.77 g/mol.

Molecular Properties

Compound NameCID 164935568
PubChem CID164935568
Molecular FormulaC23H28BClN8O3SY
Molecular Weight631.77 g/mol
Exact Mass631.08
IUPAC Name—
SMILESCc1nc(Nc2cnc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.[H]/N=C(\[B])O.[Y]
InChIInChI=1S/C22H26ClN7O2S.CH2BNO.Y/c1-14-4-3-5-16(23)20(14)28-21(32)22-24-13-19(33-22)27-17-12-18(26-15(2)25-17)30-8-6-29(7-9-30)10-11-31;2-1(3)4;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,25,26,27);(H2,3,4);
InChIKeyIPOMZGVFXVNPKP-UHFFFAOYSA-N
XLogP2.96
TPSA150.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164935568?
The IUPAC name of CID 164935568 (CID 164935568) is not available.
What is the SMILES notation for CID 164935568?
The canonical SMILES for CID 164935568 is Cc1nc(Nc2cnc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.[H]/N=C(\[B])O.[Y].
What is the InChIKey of CID 164935568?
The InChIKey is IPOMZGVFXVNPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2S.CH2BNO.Y/c1-14-4-3-5-16(23)20(14)28-21(32)22-24-13-19(33-22)27-17-12-18(26-15(2)25-17)30-8-6-29(7-9-30)10-11-31;2-1(3)4;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,25,26,27);(H2,3,4);.
What are the key properties of CID 164935568?
CID 164935568 has a molecular weight of 631.77 g/mol, XLogP of 2.96, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164935568 is sourced from PubChem (CID 164935568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).