CID 157280878

C140H141F6N27O12 — CID 157280878

IUPAC—
SMILESCN(C)C(=O)N1CCc2cc(/C=C3\CC4(CC4)CN4C3=NOCC43CNc4cc(F)ccc43)ccc21.COc1cc(/C=C2\CC3(CC3)CN3C2=NNCC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CC3)CN3C2=NCCC32CN(C)c3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CC3)CN3C2=NOCC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CN(C(C)=O)C3)CN3C2=NOC32CNc3cc(F)c(F)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H30FN5O2.C28H26F2N6O4.C28H29FN6O.C28H30FN5O2.C27H26FN5O3/c1-19-15-34(18-32-19)23-7-4-20(12-25(23)36-3)13-26-27-31-11-10-29(35(27)16-28(37-26)8-9-28)17-33(2)24-14-21(30)5-6-22(24)29;1-16-10-34(15-32-16)23-5-4-18(6-24(23)38-3)7-25-26-33-40-28(11-31-22-9-21(30)20(29)8-19(22)28)36(26)14-27(39-25)12-35(13-27)17(2)37;1-18-13-34(17-31-18)24-6-3-19(10-25(24)36-2)9-20-12-27(7-8-27)16-35-26(20)33-32-15-28(35)14-30-23-11-21(29)4-5-22(23)28;1-32(2)26(35)33-10-7-19-11-18(3-6-24(19)33)12-20-14-27(8-9-27)16-34-25(20)31-36-17-28(34)15-30-23-13-21(29)4-5-22(23)28;1-17-12-32(16-30-17)22-6-3-18(9-23(22)34-2)10-24-25-31-35-15-27(33(25)14-26(36-24)7-8-26)13-29-21-11-19(28)4-5-20(21)27/h4-7,12-15,18H,8-11,16-17H2,1-3H3;4-10,15,31H,11-14H2,1-3H3;3-6,9-11,13,17,30,32H,7-8,12,14-16H2,1-2H3;3-6,11-13,30H,7-10,14-17H2,1-2H3;3-6,9-12,16,29H,7-8,13-15H2,1-2H3/b26-13-;25-7-;20-9+;20-12+;24-10-
InChIKeyAZQOXLBBZMTXCL-ZJAMBLJLSA-N
MW2507.83 g/mol
LogP21.08
Rot. Bonds13

About CID 157280878

CID 157280878 (PubChem CID 157280878) has the molecular formula C140H141F6N27O12 and a molecular weight of 2507.83 g/mol.

Molecular Properties

Compound NameCID 157280878
PubChem CID157280878
Molecular FormulaC140H141F6N27O12
Molecular Weight2507.83 g/mol
Exact Mass2506.12
IUPAC Name—
SMILESCN(C)C(=O)N1CCc2cc(/C=C3\CC4(CC4)CN4C3=NOCC43CNc4cc(F)ccc43)ccc21.COc1cc(/C=C2\CC3(CC3)CN3C2=NNCC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CC3)CN3C2=NCCC32CN(C)c3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CC3)CN3C2=NOCC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CN(C(C)=O)C3)CN3C2=NOC32CNc3cc(F)c(F)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H30FN5O2.C28H26F2N6O4.C28H29FN6O.C28H30FN5O2.C27H26FN5O3/c1-19-15-34(18-32-19)23-7-4-20(12-25(23)36-3)13-26-27-31-11-10-29(35(27)16-28(37-26)8-9-28)17-33(2)24-14-21(30)5-6-22(24)29;1-16-10-34(15-32-16)23-5-4-18(6-24(23)38-3)7-25-26-33-40-28(11-31-22-9-21(30)20(29)8-19(22)28)36(26)14-27(39-25)12-35(13-27)17(2)37;1-18-13-34(17-31-18)24-6-3-19(10-25(24)36-2)9-20-12-27(7-8-27)16-35-26(20)33-32-15-28(35)14-30-23-11-21(29)4-5-22(23)28;1-32(2)26(35)33-10-7-19-11-18(3-6-24(19)33)12-20-14-27(8-9-27)16-34-25(20)31-36-17-28(34)15-30-23-13-21(29)4-5-22(23)28;1-17-12-32(16-30-17)22-6-3-18(9-23(22)34-2)10-24-25-31-35-15-27(33(25)14-26(36-24)7-8-26)13-29-21-11-19(28)4-5-20(21)27/h4-7,12-15,18H,8-11,16-17H2,1-3H3;4-10,15,31H,11-14H2,1-3H3;3-6,9-11,13,17,30,32H,7-8,12,14-16H2,1-2H3;3-6,11-13,30H,7-10,14-17H2,1-2H3;3-6,9-12,16,29H,7-8,13-15H2,1-2H3/b26-13-;25-7-;20-9+;20-12+;24-10-
InChIKeyAZQOXLBBZMTXCL-ZJAMBLJLSA-N
XLogP21.08
TPSA348.83 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds13
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.83
LogP ≤ 521.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze CID 157280878 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157280878?
The IUPAC name of CID 157280878 (CID 157280878) is not available.
What is the SMILES notation for CID 157280878?
The canonical SMILES for CID 157280878 is CN(C)C(=O)N1CCc2cc(/C=C3\CC4(CC4)CN4C3=NOCC43CNc4cc(F)ccc43)ccc21.COc1cc(/C=C2\CC3(CC3)CN3C2=NNCC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CC3)CN3C2=NCCC32CN(C)c3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CC3)CN3C2=NOCC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC3(CN(C(C)=O)C3)CN3C2=NOC32CNc3cc(F)c(F)cc32)ccc1-n1cnc(C)c1.
What is the InChIKey of CID 157280878?
The InChIKey is AZQOXLBBZMTXCL-ZJAMBLJLSA-N. The full InChI is InChI=1S/C29H30FN5O2.C28H26F2N6O4.C28H29FN6O.C28H30FN5O2.C27H26FN5O3/c1-19-15-34(18-32-19)23-7-4-20(12-25(23)36-3)13-26-27-31-11-10-29(35(27)16-28(37-26)8-9-28)17-33(2)24-14-21(30)5-6-22(24)29;1-16-10-34(15-32-16)23-5-4-18(6-24(23)38-3)7-25-26-33-40-28(11-31-22-9-21(30)20(29)8-19(22)28)36(26)14-27(39-25)12-35(13-27)17(2)37;1-18-13-34(17-31-18)24-6-3-19(10-25(24)36-2)9-20-12-27(7-8-27)16-35-26(20)33-32-15-28(35)14-30-23-11-21(29)4-5-22(23)28;1-32(2)26(35)33-10-7-19-11-18(3-6-24(19)33)12-20-14-27(8-9-27)16-34-25(20)31-36-17-28(34)15-30-23-13-21(29)4-5-22(23)28;1-17-12-32(16-30-17)22-6-3-18(9-23(22)34-2)10-24-25-31-35-15-27(33(25)14-26(36-24)7-8-26)13-29-21-11-19(28)4-5-20(21)27/h4-7,12-15,18H,8-11,16-17H2,1-3H3;4-10,15,31H,11-14H2,1-3H3;3-6,9-11,13,17,30,32H,7-8,12,14-16H2,1-2H3;3-6,11-13,30H,7-10,14-17H2,1-2H3;3-6,9-12,16,29H,7-8,13-15H2,1-2H3/b26-13-;25-7-;20-9+;20-12+;24-10-.
What are the key properties of CID 157280878?
CID 157280878 has a molecular weight of 2507.83 g/mol, XLogP of 21.08, 13 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157280878 is sourced from PubChem (CID 157280878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).