CID 177334913

C44H53FN5O7Si — CID 177334913

IUPAC—
SMILESCN(C(=O)OC(C)(C)C)C(c1ccc(COc2cccc3c2CN([C@H](C(N)=O)[C@@H]([Si])CCC(=O)OC(C)(C)C)C3=O)cc1)C1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C44H53FN5O7Si/c1-43(2,3)56-37(51)18-17-36(58)39(40(47)52)50-25-32-31(41(50)53)9-8-10-35(32)55-26-27-11-14-29(15-12-27)38(48(7)42(54)57-44(4,5)6)30-19-21-49(22-20-30)34-16-13-28(24-46)23-33(34)45/h8-16,23,30,36,38-39H,17-22,25-26H2,1-7H3,(H2,47,52)/t36-,38?,39-/m0/s1
InChIKeyLSBLVHFSQDWQSY-PIHJIBBWSA-N
MW811.02 g/mol
LogP6.99
Rot. Bonds13

About CID 177334913

CID 177334913 (PubChem CID 177334913) has the molecular formula C44H53FN5O7Si and a molecular weight of 811.02 g/mol.

Molecular Properties

Compound NameCID 177334913
PubChem CID177334913
Molecular FormulaC44H53FN5O7Si
Molecular Weight811.02 g/mol
Exact Mass810.37
IUPAC Name—
SMILESCN(C(=O)OC(C)(C)C)C(c1ccc(COc2cccc3c2CN([C@H](C(N)=O)[C@@H]([Si])CCC(=O)OC(C)(C)C)C3=O)cc1)C1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C44H53FN5O7Si/c1-43(2,3)56-37(51)18-17-36(58)39(40(47)52)50-25-32-31(41(50)53)9-8-10-35(32)55-26-27-11-14-29(15-12-27)38(48(7)42(54)57-44(4,5)6)30-19-21-49(22-20-30)34-16-13-28(24-46)23-33(34)45/h8-16,23,30,36,38-39H,17-22,25-26H2,1-7H3,(H2,47,52)/t36-,38?,39-/m0/s1
InChIKeyLSBLVHFSQDWQSY-PIHJIBBWSA-N
XLogP6.99
TPSA155.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 168858820
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 160538843
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
CID 137379050
tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169024352
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 166678966
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 166679175
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 167499444
tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate
CID 166678767
4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 162680282
tert-butyl (4S)-5-amino-4-[7-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278154
tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 140817953

Frequently Asked Questions

What is the IUPAC name of CID 177334913?
The IUPAC name of CID 177334913 (CID 177334913) is not available.
What is the SMILES notation for CID 177334913?
The canonical SMILES for CID 177334913 is CN(C(=O)OC(C)(C)C)C(c1ccc(COc2cccc3c2CN([C@H](C(N)=O)[C@@H]([Si])CCC(=O)OC(C)(C)C)C3=O)cc1)C1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of CID 177334913?
The InChIKey is LSBLVHFSQDWQSY-PIHJIBBWSA-N. The full InChI is InChI=1S/C44H53FN5O7Si/c1-43(2,3)56-37(51)18-17-36(58)39(40(47)52)50-25-32-31(41(50)53)9-8-10-35(32)55-26-27-11-14-29(15-12-27)38(48(7)42(54)57-44(4,5)6)30-19-21-49(22-20-30)34-16-13-28(24-46)23-33(34)45/h8-16,23,30,36,38-39H,17-22,25-26H2,1-7H3,(H2,47,52)/t36-,38?,39-/m0/s1.
What are the key properties of CID 177334913?
CID 177334913 has a molecular weight of 811.02 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177334913 is sourced from PubChem (CID 177334913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).