CID 165030262

C50H50Cl2FN7O9 — CID 165030262

IUPAC—
SMILESC=C(/C(F)=C(Cl)\C=C/C)[C@H]1[C@H](C(=O)Nc2ccc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)NC2(CCCCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C50H50Cl2FN7O9/c1-3-10-33(52)41(53)27(2)40-42(59-49(21-5-4-6-22-49)50(40)32-18-15-29(51)25-34(32)57-48(50)68)45(65)56-30-16-13-28(14-17-30)43(63)55-24-8-7-23-54-38(62)26-69-36-12-9-11-31-39(36)47(67)60(46(31)66)35-19-20-37(61)58-44(35)64/h3,9-18,25,35,40,42,59H,2,4-8,19-24,26H2,1H3,(H,54,62)(H,55,63)(H,56,65)(H,57,68)(H,58,61,64)/b10-3-,41-33-/t35?,40-,42+,50+/m0/s1
InChIKeyMNRQCDCIHFBPIL-YDSWOJFASA-N
MW982.89 g/mol
LogP6.12
Rot. Bonds15

About CID 165030262

CID 165030262 (PubChem CID 165030262) has the molecular formula C50H50Cl2FN7O9 and a molecular weight of 982.89 g/mol.

Molecular Properties

Compound NameCID 165030262
PubChem CID165030262
Molecular FormulaC50H50Cl2FN7O9
Molecular Weight982.89 g/mol
Exact Mass981.30
IUPAC Name—
SMILESC=C(/C(F)=C(Cl)\C=C/C)[C@H]1[C@H](C(=O)Nc2ccc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)NC2(CCCCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C50H50Cl2FN7O9/c1-3-10-33(52)41(53)27(2)40-42(59-49(21-5-4-6-22-49)50(40)32-18-15-29(51)25-34(32)57-48(50)68)45(65)56-30-16-13-28(14-17-30)43(63)55-24-8-7-23-54-38(62)26-69-36-12-9-11-31-39(36)47(67)60(46(31)66)35-19-20-37(61)58-44(35)64/h3,9-18,25,35,40,42,59H,2,4-8,19-24,26H2,1H3,(H,54,62)(H,55,63)(H,56,65)(H,57,68)(H,58,61,64)/b10-3-,41-33-/t35?,40-,42+,50+/m0/s1
InChIKeyMNRQCDCIHFBPIL-YDSWOJFASA-N
XLogP6.12
TPSA221.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.89
LogP ≤ 56.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
CID 131999502
CID 167701315
CID 167701315
CID 172946225
CID 172946225
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
N-(11-aminoundecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166910064
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-(2-methoxyethylamino)octyl]acetamide
CID 135177213
6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-methylhexanamide
CID 155279746
N-(10-aminodecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
CID 154612216
CID 167645689
CID 167645689
5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide
CID 176877489
CID 167537574
CID 167537574
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803

Frequently Asked Questions

What is the IUPAC name of CID 165030262?
The IUPAC name of CID 165030262 (CID 165030262) is not available.
What is the SMILES notation for CID 165030262?
The canonical SMILES for CID 165030262 is C=C(/C(F)=C(Cl)\C=C/C)[C@H]1[C@H](C(=O)Nc2ccc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)NC2(CCCCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of CID 165030262?
The InChIKey is MNRQCDCIHFBPIL-YDSWOJFASA-N. The full InChI is InChI=1S/C50H50Cl2FN7O9/c1-3-10-33(52)41(53)27(2)40-42(59-49(21-5-4-6-22-49)50(40)32-18-15-29(51)25-34(32)57-48(50)68)45(65)56-30-16-13-28(14-17-30)43(63)55-24-8-7-23-54-38(62)26-69-36-12-9-11-31-39(36)47(67)60(46(31)66)35-19-20-37(61)58-44(35)64/h3,9-18,25,35,40,42,59H,2,4-8,19-24,26H2,1H3,(H,54,62)(H,55,63)(H,56,65)(H,57,68)(H,58,61,64)/b10-3-,41-33-/t35?,40-,42+,50+/m0/s1.
What are the key properties of CID 165030262?
CID 165030262 has a molecular weight of 982.89 g/mol, XLogP of 6.12, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165030262 is sourced from PubChem (CID 165030262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).