CID 159730857

C27H27BN7O2 — CID 159730857

IUPAC—
SMILESCCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(CC#Cc3cccc(C(=O)NC(C)C)c3)c1)C2.[B]
InChIInChI=1S/C27H27N7O2.B/c1-4-11-34-26(36)22-15-23(31-24(22)33-13-10-28-27(33)34)21-16-29-32(17-21)12-6-8-19-7-5-9-20(14-19)25(35)30-18(2)3;/h5,7,9-10,13-14,16-18H,4,11-12,15H2,1-3H3,(H,30,35);
InChIKeyYNEDSKSJRQVAJT-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.59
Rot. Bonds6

About CID 159730857

CID 159730857 (PubChem CID 159730857) has the molecular formula C27H27BN7O2 and a molecular weight of 492.37 g/mol.

Molecular Properties

Compound NameCID 159730857
PubChem CID159730857
Molecular FormulaC27H27BN7O2
Molecular Weight492.37 g/mol
Exact Mass492.23
IUPAC Name—
SMILESCCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(CC#Cc3cccc(C(=O)NC(C)C)c3)c1)C2.[B]
InChIInChI=1S/C27H27N7O2.B/c1-4-11-34-26(36)22-15-23(31-24(22)33-13-10-28-27(33)34)21-16-29-32(17-21)12-6-8-19-7-5-9-20(14-19)25(35)30-18(2)3;/h5,7,9-10,13-14,16-18H,4,11-12,15H2,1-3H3,(H,30,35);
InChIKeyYNEDSKSJRQVAJT-UHFFFAOYSA-N
XLogP2.59
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159730857?
The IUPAC name of CID 159730857 (CID 159730857) is not available.
What is the SMILES notation for CID 159730857?
The canonical SMILES for CID 159730857 is CCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(CC#Cc3cccc(C(=O)NC(C)C)c3)c1)C2.[B].
What is the InChIKey of CID 159730857?
The InChIKey is YNEDSKSJRQVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2.B/c1-4-11-34-26(36)22-15-23(31-24(22)33-13-10-28-27(33)34)21-16-29-32(17-21)12-6-8-19-7-5-9-20(14-19)25(35)30-18(2)3;/h5,7,9-10,13-14,16-18H,4,11-12,15H2,1-3H3,(H,30,35);.
What are the key properties of CID 159730857?
CID 159730857 has a molecular weight of 492.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159730857 is sourced from PubChem (CID 159730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).