CID 153281710

C31H41BN7O3Si — CID 153281710

IUPAC—
SMILESCc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)n(CC2CCCO2)n1
InChIInChI=1S/C31H41BN7O3Si/c1-21-13-27(39(37-21)17-24-9-8-12-41-24)36-29-34-11-10-26(35-29)22-14-23(16-33)28-25(15-22)31(5,18-38(28)32-20-40)19-42-43(6,7)30(2,3)4/h10-11,13-15,20,24H,8-9,12,17-19H2,1-7H3,(H,34,35,36)/t24?,31-/m1/s1
InChIKeyNGIKSTJLEIKOQV-BMXGUMNWSA-N
MW598.61 g/mol
LogP5.35
Rot. Bonds10

About CID 153281710

CID 153281710 (PubChem CID 153281710) has the molecular formula C31H41BN7O3Si and a molecular weight of 598.61 g/mol.

Molecular Properties

Compound NameCID 153281710
PubChem CID153281710
Molecular FormulaC31H41BN7O3Si
Molecular Weight598.61 g/mol
Exact Mass598.31
IUPAC Name—
SMILESCc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)n(CC2CCCO2)n1
InChIInChI=1S/C31H41BN7O3Si/c1-21-13-27(39(37-21)17-24-9-8-12-41-24)36-29-34-11-10-26(35-29)22-14-23(16-33)28-25(15-22)31(5,18-38(28)32-20-40)19-42-43(6,7)30(2,3)4/h10-11,13-15,20,24H,8-9,12,17-19H2,1-7H3,(H,34,35,36)/t24?,31-/m1/s1
InChIKeyNGIKSTJLEIKOQV-BMXGUMNWSA-N
XLogP5.35
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-2-[[(2S)-4-methylmorpholin-2-yl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 153281710?
The IUPAC name of CID 153281710 (CID 153281710) is not available.
What is the SMILES notation for CID 153281710?
The canonical SMILES for CID 153281710 is Cc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)n(CC2CCCO2)n1.
What is the InChIKey of CID 153281710?
The InChIKey is NGIKSTJLEIKOQV-BMXGUMNWSA-N. The full InChI is InChI=1S/C31H41BN7O3Si/c1-21-13-27(39(37-21)17-24-9-8-12-41-24)36-29-34-11-10-26(35-29)22-14-23(16-33)28-25(15-22)31(5,18-38(28)32-20-40)19-42-43(6,7)30(2,3)4/h10-11,13-15,20,24H,8-9,12,17-19H2,1-7H3,(H,34,35,36)/t24?,31-/m1/s1.
What are the key properties of CID 153281710?
CID 153281710 has a molecular weight of 598.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153281710 is sourced from PubChem (CID 153281710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).