CID 70086300

C30H41F3N3O7Si — CID 70086300

IUPAC—
SMILESCCOC(=O)c1ccn(CC(=O)NC(O[Si](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H41F3N3O7Si/c1-9-41-25(39)21-15-16-36(24(38)23(21)34-27(40)42-18-20-13-11-10-12-14-20)17-22(37)35-29(19(2)3,43-44(7)8)26(28(4,5)6)30(31,32)33/h10-16,19,26H,9,17-18H2,1-8H3,(H,34,40)(H,35,37)
InChIKeyZHYOQVMEZIVPBT-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.73
Rot. Bonds12

About CID 70086300

CID 70086300 (PubChem CID 70086300) has the molecular formula C30H41F3N3O7Si and a molecular weight of 640.75 g/mol.

Molecular Properties

Compound NameCID 70086300
PubChem CID70086300
Molecular FormulaC30H41F3N3O7Si
Molecular Weight640.75 g/mol
Exact Mass640.27
IUPAC Name—
SMILESCCOC(=O)c1ccn(CC(=O)NC(O[Si](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H41F3N3O7Si/c1-9-41-25(39)21-15-16-36(24(38)23(21)34-27(40)42-18-20-13-11-10-12-14-20)17-22(37)35-29(19(2)3,43-44(7)8)26(28(4,5)6)30(31,32)33/h10-16,19,26H,9,17-18H2,1-8H3,(H,34,40)(H,35,37)
InChIKeyZHYOQVMEZIVPBT-UHFFFAOYSA-N
XLogP5.73
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
CID 10722811
benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
CID 173250177
CID 67747645
CID 67747645
CID 67747688
CID 67747688
benzyl N-[2-oxo-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 139631472
N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[2-oxo-3-(pentylamino)-6-phenyl-1-pyridinyl]acetamide
CID 173250234
ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate
CID 23193437
tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 54490803
benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate
CID 67747642
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
CID 173364256
ethyl 6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyran-3-carboxylate
CID 10596732

Frequently Asked Questions

What is the IUPAC name of CID 70086300?
The IUPAC name of CID 70086300 (CID 70086300) is not available.
What is the SMILES notation for CID 70086300?
The canonical SMILES for CID 70086300 is CCOC(=O)c1ccn(CC(=O)NC(O[Si](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1.
What is the InChIKey of CID 70086300?
The InChIKey is ZHYOQVMEZIVPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N3O7Si/c1-9-41-25(39)21-15-16-36(24(38)23(21)34-27(40)42-18-20-13-11-10-12-14-20)17-22(37)35-29(19(2)3,43-44(7)8)26(28(4,5)6)30(31,32)33/h10-16,19,26H,9,17-18H2,1-8H3,(H,34,40)(H,35,37).
What are the key properties of CID 70086300?
CID 70086300 has a molecular weight of 640.75 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70086300 is sourced from PubChem (CID 70086300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).