CID 153353385

C18H19BN6O — CID 153353385

IUPAC—
SMILES[B]c1cccc(CNc2nc(C)nc3cnc(N4CCOCC4)nc23)c1
InChIInChI=1S/C18H19BN6O/c1-12-22-15-11-21-18(25-5-7-26-8-6-25)24-16(15)17(23-12)20-10-13-3-2-4-14(19)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,20,22,23)
InChIKeyQQDYHNJVYYTTTQ-UHFFFAOYSA-N
MW346.20 g/mol
LogP0.97
Rot. Bonds4

About CID 153353385

CID 153353385 (PubChem CID 153353385) has the molecular formula C18H19BN6O and a molecular weight of 346.20 g/mol.

Molecular Properties

Compound NameCID 153353385
PubChem CID153353385
Molecular FormulaC18H19BN6O
Molecular Weight346.20 g/mol
Exact Mass346.17
IUPAC Name—
SMILES[B]c1cccc(CNc2nc(C)nc3cnc(N4CCOCC4)nc23)c1
InChIInChI=1S/C18H19BN6O/c1-12-22-15-11-21-18(25-5-7-26-8-6-25)24-16(15)17(23-12)20-10-13-3-2-4-14(19)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,20,22,23)
InChIKeyQQDYHNJVYYTTTQ-UHFFFAOYSA-N
XLogP0.97
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153353385?
The IUPAC name of CID 153353385 (CID 153353385) is not available.
What is the SMILES notation for CID 153353385?
The canonical SMILES for CID 153353385 is [B]c1cccc(CNc2nc(C)nc3cnc(N4CCOCC4)nc23)c1.
What is the InChIKey of CID 153353385?
The InChIKey is QQDYHNJVYYTTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN6O/c1-12-22-15-11-21-18(25-5-7-26-8-6-25)24-16(15)17(23-12)20-10-13-3-2-4-14(19)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,20,22,23).
What are the key properties of CID 153353385?
CID 153353385 has a molecular weight of 346.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153353385 is sourced from PubChem (CID 153353385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).