CID 159942874

C84H102B9F4N6O11 — CID 159942874

IUPAC—
SMILESC.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(OC(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(OC(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(OCC4CC4)ccc32)cc1.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C30H36F2N2O5.C28H34N2O3.C25H28F2N2O3.CH4.B9/c1-6-33(7-2)26(35)21-10-8-20(9-11-21)24-19-30(14-16-34(17-15-30)28(36)39-29(3,4)5)38-25-18-22(37-27(31)32)12-13-23(24)25;1-3-30(4-2)27(31)22-9-7-21(8-10-22)25-18-28(13-15-29-16-14-28)33-26-17-23(11-12-24(25)26)32-19-20-5-6-20;1-3-29(4-2)23(30)18-7-5-17(6-8-18)21-16-25(11-13-28-14-12-25)32-22-15-19(31-24(26)27)9-10-20(21)22;;1-6-9(7(2)3)8(4)5/h8-13,18-19,27H,6-7,14-17H2,1-5H3;7-12,17-18,20,29H,3-6,13-16,19H2,1-2H3;5-10,15-16,24,28H,3-4,11-14H2,1-2H3;1H4;
InChIKeyQXMJZGVSIICDTB-UHFFFAOYSA-N
MW1545.07 g/mol
LogP13.19
Rot. Bonds22

About CID 159942874

CID 159942874 (PubChem CID 159942874) has the molecular formula C84H102B9F4N6O11 and a molecular weight of 1545.07 g/mol.

Molecular Properties

Compound NameCID 159942874
PubChem CID159942874
Molecular FormulaC84H102B9F4N6O11
Molecular Weight1545.07 g/mol
Exact Mass1545.84
IUPAC Name—
SMILESC.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(OC(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(OC(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(OCC4CC4)ccc32)cc1.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C30H36F2N2O5.C28H34N2O3.C25H28F2N2O3.CH4.B9/c1-6-33(7-2)26(35)21-10-8-20(9-11-21)24-19-30(14-16-34(17-15-30)28(36)39-29(3,4)5)38-25-18-22(37-27(31)32)12-13-23(24)25;1-3-30(4-2)27(31)22-9-7-21(8-10-22)25-18-28(13-15-29-16-14-28)33-26-17-23(11-12-24(25)26)32-19-20-5-6-20;1-3-29(4-2)23(30)18-7-5-17(6-8-18)21-16-25(11-13-28-14-12-25)32-22-15-19(31-24(26)27)9-10-20(21)22;;1-6-9(7(2)3)8(4)5/h8-13,18-19,27H,6-7,14-17H2,1-5H3;7-12,17-18,20,29H,3-6,13-16,19H2,1-2H3;5-10,15-16,24,28H,3-4,11-14H2,1-2H3;1H4;
InChIKeyQXMJZGVSIICDTB-UHFFFAOYSA-N
XLogP13.19
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.07
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
CID 158270527
CID 158270527
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
5-[6-(cyclopropylmethoxy)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylpyridine-2-carboxamide
CID 11408249
tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 160954877
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
CID 91318518
CID 91318518
CID 160907958
CID 160907958
4-[4-(diethylcarbamoyl)phenyl]-N,N-di(propan-2-yl)spiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674341
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509

Frequently Asked Questions

What is the IUPAC name of CID 159942874?
The IUPAC name of CID 159942874 (CID 159942874) is not available.
What is the SMILES notation for CID 159942874?
The canonical SMILES for CID 159942874 is C.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(OC(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(OC(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(OCC4CC4)ccc32)cc1.[B][B]B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159942874?
The InChIKey is QXMJZGVSIICDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O5.C28H34N2O3.C25H28F2N2O3.CH4.B9/c1-6-33(7-2)26(35)21-10-8-20(9-11-21)24-19-30(14-16-34(17-15-30)28(36)39-29(3,4)5)38-25-18-22(37-27(31)32)12-13-23(24)25;1-3-30(4-2)27(31)22-9-7-21(8-10-22)25-18-28(13-15-29-16-14-28)33-26-17-23(11-12-24(25)26)32-19-20-5-6-20;1-3-29(4-2)23(30)18-7-5-17(6-8-18)21-16-25(11-13-28-14-12-25)32-22-15-19(31-24(26)27)9-10-20(21)22;;1-6-9(7(2)3)8(4)5/h8-13,18-19,27H,6-7,14-17H2,1-5H3;7-12,17-18,20,29H,3-6,13-16,19H2,1-2H3;5-10,15-16,24,28H,3-4,11-14H2,1-2H3;1H4;.
What are the key properties of CID 159942874?
CID 159942874 has a molecular weight of 1545.07 g/mol, XLogP of 13.19, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159942874 is sourced from PubChem (CID 159942874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).