CID 158972808

C31H34BN6O6 — CID 158972808

IUPAC—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2cccnc21.CC(C)(C)OC(=O)n1ccc2cccnc21.c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H14BN2O4.C12H14N2O2.C7H6N2/c1-12(2,3)18-11(16)15-9(19-13-17)7-8-5-4-6-14-10(8)15;1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14;1-2-6-3-5-9-7(6)8-4-1/h4-7,17H,1-3H3;4-8H,1-3H3;1-5H,(H,8,9)
InChIKeyQIDNYTQGKBFLMY-UHFFFAOYSA-N
MW597.46 g/mol
LogP6.11
Rot. Bonds2

About CID 158972808

CID 158972808 (PubChem CID 158972808) has the molecular formula C31H34BN6O6 and a molecular weight of 597.46 g/mol.

Molecular Properties

Compound NameCID 158972808
PubChem CID158972808
Molecular FormulaC31H34BN6O6
Molecular Weight597.46 g/mol
Exact Mass597.26
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2cccnc21.CC(C)(C)OC(=O)n1ccc2cccnc21.c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H14BN2O4.C12H14N2O2.C7H6N2/c1-12(2,3)18-11(16)15-9(19-13-17)7-8-5-4-6-14-10(8)15;1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14;1-2-6-3-5-9-7(6)8-4-1/h4-7,17H,1-3H3;4-8H,1-3H3;1-5H,(H,8,9)
InChIKeyQIDNYTQGKBFLMY-UHFFFAOYSA-N
XLogP6.11
TPSA146.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 69105887
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
CID 153276556
CID 153276556
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
molecular hydrogen;propane;1H-pyrrolo[2,3-b]pyridine
CID 163390123
CID 140891378
CID 140891378
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494

Frequently Asked Questions

What is the IUPAC name of CID 158972808?
The IUPAC name of CID 158972808 (CID 158972808) is not available.
What is the SMILES notation for CID 158972808?
The canonical SMILES for CID 158972808 is CC(C)(C)OC(=O)n1c(O[B]O)cc2cccnc21.CC(C)(C)OC(=O)n1ccc2cccnc21.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 158972808?
The InChIKey is QIDNYTQGKBFLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN2O4.C12H14N2O2.C7H6N2/c1-12(2,3)18-11(16)15-9(19-13-17)7-8-5-4-6-14-10(8)15;1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14;1-2-6-3-5-9-7(6)8-4-1/h4-7,17H,1-3H3;4-8H,1-3H3;1-5H,(H,8,9).
What are the key properties of CID 158972808?
CID 158972808 has a molecular weight of 597.46 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158972808 is sourced from PubChem (CID 158972808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).