CID 159681545

C35H45BClN8O2 — CID 159681545

IUPAC—
SMILESC.Cc1cc(-c2nc3c(cc2C)N2CCC[C@@H](C2)N3)ccn1.Cc1cc(O[B]O)ccn1.Cc1cc2c(nc1Cl)N[C@H]1CCCN2C1
InChIInChI=1S/C17H20N4.C11H14ClN3.C6H7BNO2.CH4/c1-11-8-15-17(19-14-4-3-7-21(15)10-14)20-16(11)13-5-6-18-12(2)9-13;1-7-5-9-11(14-10(7)12)13-8-3-2-4-15(9)6-8;1-5-4-6(10-7-9)2-3-8-5;/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,19,20);5,8H,2-4,6H2,1H3,(H,13,14);2-4,9H,1H3;1H4/t14-;8-;;/m00../s1
InChIKeyBJNQRFXUKKEXFG-VENFOYIMSA-N
MW656.06 g/mol
LogP6.52
Rot. Bonds3

About CID 159681545

CID 159681545 (PubChem CID 159681545) has the molecular formula C35H45BClN8O2 and a molecular weight of 656.06 g/mol.

Molecular Properties

Compound NameCID 159681545
PubChem CID159681545
Molecular FormulaC35H45BClN8O2
Molecular Weight656.06 g/mol
Exact Mass655.34
IUPAC Name—
SMILESC.Cc1cc(-c2nc3c(cc2C)N2CCC[C@@H](C2)N3)ccn1.Cc1cc(O[B]O)ccn1.Cc1cc2c(nc1Cl)N[C@H]1CCCN2C1
InChIInChI=1S/C17H20N4.C11H14ClN3.C6H7BNO2.CH4/c1-11-8-15-17(19-14-4-3-7-21(15)10-14)20-16(11)13-5-6-18-12(2)9-13;1-7-5-9-11(14-10(7)12)13-8-3-2-4-15(9)6-8;1-5-4-6(10-7-9)2-3-8-5;/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,19,20);5,8H,2-4,6H2,1H3,(H,13,14);2-4,9H,1H3;1H4/t14-;8-;;/m00../s1
InChIKeyBJNQRFXUKKEXFG-VENFOYIMSA-N
XLogP6.52
TPSA111.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.06
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159681545?
The IUPAC name of CID 159681545 (CID 159681545) is not available.
What is the SMILES notation for CID 159681545?
The canonical SMILES for CID 159681545 is C.Cc1cc(-c2nc3c(cc2C)N2CCC[C@@H](C2)N3)ccn1.Cc1cc(O[B]O)ccn1.Cc1cc2c(nc1Cl)N[C@H]1CCCN2C1.
What is the InChIKey of CID 159681545?
The InChIKey is BJNQRFXUKKEXFG-VENFOYIMSA-N. The full InChI is InChI=1S/C17H20N4.C11H14ClN3.C6H7BNO2.CH4/c1-11-8-15-17(19-14-4-3-7-21(15)10-14)20-16(11)13-5-6-18-12(2)9-13;1-7-5-9-11(14-10(7)12)13-8-3-2-4-15(9)6-8;1-5-4-6(10-7-9)2-3-8-5;/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,19,20);5,8H,2-4,6H2,1H3,(H,13,14);2-4,9H,1H3;1H4/t14-;8-;;/m00../s1.
What are the key properties of CID 159681545?
CID 159681545 has a molecular weight of 656.06 g/mol, XLogP of 6.52, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159681545 is sourced from PubChem (CID 159681545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).