CID 174047330

C27H30N3O3Si — CID 174047330

IUPAC—
SMILESCOc1cc(C2(NC(=O)c3cc(O[C@@H]([Si])[C@@H]4CCN4C)ccc3C)CC2)c2ccc(C)nc2c1
InChIInChI=1S/C27H30N3O3Si/c1-16-5-7-18(33-26(34)24-9-12-30(24)3)13-21(16)25(31)29-27(10-11-27)22-14-19(32-4)15-23-20(22)8-6-17(2)28-23/h5-8,13-15,24,26H,9-12H2,1-4H3,(H,29,31)/t24-,26-/m0/s1
InChIKeyQDMQCFRNTCAKJS-AHWVRZQESA-N
MW472.64 g/mol
LogP3.86
Rot. Bonds7

About CID 174047330

CID 174047330 (PubChem CID 174047330) has the molecular formula C27H30N3O3Si and a molecular weight of 472.64 g/mol.

Molecular Properties

Compound NameCID 174047330
PubChem CID174047330
Molecular FormulaC27H30N3O3Si
Molecular Weight472.64 g/mol
Exact Mass472.21
IUPAC Name—
SMILESCOc1cc(C2(NC(=O)c3cc(O[C@@H]([Si])[C@@H]4CCN4C)ccc3C)CC2)c2ccc(C)nc2c1
InChIInChI=1S/C27H30N3O3Si/c1-16-5-7-18(33-26(34)24-9-12-30(24)3)13-21(16)25(31)29-27(10-11-27)22-14-19(32-4)15-23-20(22)8-6-17(2)28-23/h5-8,13-15,24,26H,9-12H2,1-4H3,(H,29,31)/t24-,26-/m0/s1
InChIKeyQDMQCFRNTCAKJS-AHWVRZQESA-N
XLogP3.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 174047330?
The IUPAC name of CID 174047330 (CID 174047330) is not available.
What is the SMILES notation for CID 174047330?
The canonical SMILES for CID 174047330 is COc1cc(C2(NC(=O)c3cc(O[C@@H]([Si])[C@@H]4CCN4C)ccc3C)CC2)c2ccc(C)nc2c1.
What is the InChIKey of CID 174047330?
The InChIKey is QDMQCFRNTCAKJS-AHWVRZQESA-N. The full InChI is InChI=1S/C27H30N3O3Si/c1-16-5-7-18(33-26(34)24-9-12-30(24)3)13-21(16)25(31)29-27(10-11-27)22-14-19(32-4)15-23-20(22)8-6-17(2)28-23/h5-8,13-15,24,26H,9-12H2,1-4H3,(H,29,31)/t24-,26-/m0/s1.
What are the key properties of CID 174047330?
CID 174047330 has a molecular weight of 472.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174047330 is sourced from PubChem (CID 174047330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).