CID 157022976

C37H40N4O5Si — CID 157022976

IUPAC—
SMILESCc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N(C)C)cc2[Si]2(CCCCC2)c2cc(N(C)C)ccc21
InChIInChI=1S/C37H40N4O5Si/c1-23-19-27-30(22-26(23)35(44)38-15-16-41-33(42)13-14-34(41)43)37(46-36(27)45)28-11-9-24(39(2)3)20-31(28)47(17-7-6-8-18-47)32-21-25(40(4)5)10-12-29(32)37/h9-14,19-22H,6-8,15-18H2,1-5H3,(H,38,44)
InChIKeyIXYSPOPSTOGAHR-UHFFFAOYSA-N
MW648.84 g/mol
LogP3.30
Rot. Bonds6

About CID 157022976

CID 157022976 (PubChem CID 157022976) has the molecular formula C37H40N4O5Si and a molecular weight of 648.84 g/mol.

Molecular Properties

Compound NameCID 157022976
PubChem CID157022976
Molecular FormulaC37H40N4O5Si
Molecular Weight648.84 g/mol
Exact Mass648.28
IUPAC Name—
SMILESCc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N(C)C)cc2[Si]2(CCCCC2)c2cc(N(C)C)ccc21
InChIInChI=1S/C37H40N4O5Si/c1-23-19-27-30(22-26(23)35(44)38-15-16-41-33(42)13-14-34(41)43)37(46-36(27)45)28-11-9-24(39(2)3)20-31(28)47(17-7-6-8-18-47)32-21-25(40(4)5)10-12-29(32)37/h9-14,19-22H,6-8,15-18H2,1-5H3,(H,38,44)
InChIKeyIXYSPOPSTOGAHR-UHFFFAOYSA-N
XLogP3.30
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.84
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 157022975
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CID 161427043
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
CID 164517277
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
3',6'-bis(dimethylamino)-1-oxo-N-phosphanylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 145079760
CID 161172423
CID 161172423
CID 162460993
CID 162460993
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide
CID 169494522

Frequently Asked Questions

What is the IUPAC name of CID 157022976?
The IUPAC name of CID 157022976 (CID 157022976) is not available.
What is the SMILES notation for CID 157022976?
The canonical SMILES for CID 157022976 is Cc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N(C)C)cc2[Si]2(CCCCC2)c2cc(N(C)C)ccc21.
What is the InChIKey of CID 157022976?
The InChIKey is IXYSPOPSTOGAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5Si/c1-23-19-27-30(22-26(23)35(44)38-15-16-41-33(42)13-14-34(41)43)37(46-36(27)45)28-11-9-24(39(2)3)20-31(28)47(17-7-6-8-18-47)32-21-25(40(4)5)10-12-29(32)37/h9-14,19-22H,6-8,15-18H2,1-5H3,(H,38,44).
What are the key properties of CID 157022976?
CID 157022976 has a molecular weight of 648.84 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157022976 is sourced from PubChem (CID 157022976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).