CID 153471861

C28H31BN7O3 — CID 153471861

IUPAC—
SMILESCOc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCN2CCCC2)CN3[B]C=O)n1
InChIInChI=1S/C28H31BN7O3/c1-28(18-39-13-12-35-10-3-4-11-35)17-36(29-19-37)25-21(16-30)14-20(15-22(25)28)23-7-9-32-27(33-23)34-24-6-5-8-31-26(24)38-2/h5-9,14-15,19H,3-4,10-13,17-18H2,1-2H3,(H,32,33,34)
InChIKeyPFZJQLYMCSUSCJ-UHFFFAOYSA-N
MW524.41 g/mol
LogP3.16
Rot. Bonds11

About CID 153471861

CID 153471861 (PubChem CID 153471861) has the molecular formula C28H31BN7O3 and a molecular weight of 524.41 g/mol.

Molecular Properties

Compound NameCID 153471861
PubChem CID153471861
Molecular FormulaC28H31BN7O3
Molecular Weight524.41 g/mol
Exact Mass524.26
IUPAC Name—
SMILESCOc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCN2CCCC2)CN3[B]C=O)n1
InChIInChI=1S/C28H31BN7O3/c1-28(18-39-13-12-35-10-3-4-11-35)17-36(29-19-37)25-21(16-30)14-20(15-22(25)28)23-7-9-32-27(33-23)34-24-6-5-8-31-26(24)38-2/h5-9,14-15,19H,3-4,10-13,17-18H2,1-2H3,(H,32,33,34)
InChIKeyPFZJQLYMCSUSCJ-UHFFFAOYSA-N
XLogP3.16
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 153472011
CID 153472011
CID 159265748
CID 159265748
CID 153472036
CID 153472036
CID 153471855
CID 153471855
CID 153471927
CID 153471927
tert-butyl 7-cyano-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268040
CID 153471862
CID 153471862
CID 156662394
CID 156662394
5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(piperazin-1-ylmethyl)-1,2-dihydroindole-7-carbonitrile
CID 130268883
CID 149365579
CID 149365579
CID 156662385
CID 156662385
CID 156662383
CID 156662383

Frequently Asked Questions

What is the IUPAC name of CID 153471861?
The IUPAC name of CID 153471861 (CID 153471861) is not available.
What is the SMILES notation for CID 153471861?
The canonical SMILES for CID 153471861 is COc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCN2CCCC2)CN3[B]C=O)n1.
What is the InChIKey of CID 153471861?
The InChIKey is PFZJQLYMCSUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN7O3/c1-28(18-39-13-12-35-10-3-4-11-35)17-36(29-19-37)25-21(16-30)14-20(15-22(25)28)23-7-9-32-27(33-23)34-24-6-5-8-31-26(24)38-2/h5-9,14-15,19H,3-4,10-13,17-18H2,1-2H3,(H,32,33,34).
What are the key properties of CID 153471861?
CID 153471861 has a molecular weight of 524.41 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153471861 is sourced from PubChem (CID 153471861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).