CID 163524299

C40H45Cl2NO4Si- — CID 163524299

IUPAC—
SMILESCCC(CO[Si-](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C40H45Cl2NO4Si/c1-6-33(27-47-48(40(2,3)4,34-16-9-7-10-17-34)35-18-11-8-12-19-35)43-38(28-20-22-31(41)23-21-28)36(29-14-13-15-32(42)24-29)25-30(39(43)45)26-37(44)46-5/h7-24,30,33,36,38H,6,25-27H2,1-5H3/q-1/t30?,33?,36-,38-/m1/s1
InChIKeyKTAHLJYAVDQKJS-JEKNBMQDSA-N
MW702.80 g/mol
LogP8.59
Rot. Bonds11

About CID 163524299

CID 163524299 (PubChem CID 163524299) has the molecular formula C40H45Cl2NO4Si- and a molecular weight of 702.80 g/mol.

Molecular Properties

Compound NameCID 163524299
PubChem CID163524299
Molecular FormulaC40H45Cl2NO4Si-
Molecular Weight702.80 g/mol
Exact Mass701.25
IUPAC Name—
SMILESCCC(CO[Si-](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C40H45Cl2NO4Si/c1-6-33(27-47-48(40(2,3)4,34-16-9-7-10-17-34)35-18-11-8-12-19-35)43-38(28-20-22-31(41)23-21-28)36(29-14-13-15-32(42)24-29)25-30(39(43)45)26-37(44)46-5/h7-24,30,33,36,38H,6,25-27H2,1-5H3/q-1/t30?,33?,36-,38-/m1/s1
InChIKeyKTAHLJYAVDQKJS-JEKNBMQDSA-N
XLogP8.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
tert-butyl 2-[(5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetate
CID 138641341
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
CID 174193399
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 86660716
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573250
[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
CID 175279149
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate
CID 76834359
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one
CID 174193087

Frequently Asked Questions

What is the IUPAC name of CID 163524299?
The IUPAC name of CID 163524299 (CID 163524299) is not available.
What is the SMILES notation for CID 163524299?
The canonical SMILES for CID 163524299 is CCC(CO[Si-](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of CID 163524299?
The InChIKey is KTAHLJYAVDQKJS-JEKNBMQDSA-N. The full InChI is InChI=1S/C40H45Cl2NO4Si/c1-6-33(27-47-48(40(2,3)4,34-16-9-7-10-17-34)35-18-11-8-12-19-35)43-38(28-20-22-31(41)23-21-28)36(29-14-13-15-32(42)24-29)25-30(39(43)45)26-37(44)46-5/h7-24,30,33,36,38H,6,25-27H2,1-5H3/q-1/t30?,33?,36-,38-/m1/s1.
What are the key properties of CID 163524299?
CID 163524299 has a molecular weight of 702.80 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163524299 is sourced from PubChem (CID 163524299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).