CID 158648509

C151H186ClF2N27O8 — CID 158648509

IUPAC—

SMILESCC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2CC2)C3=O)C[C@@H]1C.CC1[C@H](C)CC2(Cc3ccc(Cl)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H]1C.CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)[C@H]1C.CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1C.CC[C@@H]1C[C@]2(CC[C@H]1C)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CC(C)(C)F)C1=O.C[C@H]1CC[C@@]2(Cc3ccc(-c4cccnc4)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H]1C

InChIInChI=1S/C28H30N6O.C26H34N4O3.C25H33FN4O.C24H28ClN5O.C24H31FN4O.C24H30N4O/c1-18-8-9-27(14-19(18)2)15-21-7-6-20(22-5-3-10-30-16-22)13-23(21)28(27)25(35)34(26(29)33-28)17-24-31-11-4-12-32-24;1-4-19-11-25(10-16(2)17(19)3)12-20-6-5-18(13-27)9-22(20)26(25)23(31)30(24(28)29-26)14-21-15-32-7-8-33-21;1-6-18-11-24(10-15(2)16(18)3)12-19-8-7-17(13-27)9-20(19)25(24)21(31)30(22(28)29-25)14-23(4,5)26;1-14-10-23(11-15(2)16(14)3)12-17-5-6-18(25)9-19(17)24(23)21(31)30(22(26)29-24)13-20-27-7-4-8-28-20;1-5-17-11-23(9-8-15(17)2)12-18-7-6-16(13-26)10-19(18)24(23)20(30)29(21(27)28-24)14-22(3,4)25;1-14-9-23(10-15(2)16(14)3)11-19-7-6-18(12-25)8-20(19)24(23)21(29)28(22(26)27-24)13-17-4-5-17/h3-7,10-13,16,18-19H,8-9,14-15,17H2,1-2H3,(H2,29,33);5-6,9,16-17,19,21H,4,7-8,10-12,14-15H2,1-3H3,(H2,28,29);7-9,15-16,18H,6,10-12,14H2,1-5H3,(H2,28,29);4-9,14-16H,10-13H2,1-3H3,(H2,26,29);6-7,10,15,17H,5,8-9,11-12,14H2,1-4H3,(H2,27,28);6-8,14-17H,4-5,9-11,13H2,1-3H3,(H2,26,27)/t18-,19-,27-,28+;16-,17+,19+,21-,25+,26+;15-,16+,18+,24+,25+;14-,15+,16?,23?,24-;15-,17-,23-,24-;14-,15+,16?,23?,24-/m000111/s1

InChIKeyIBGONGSDCYXFOI-ZWKBHGBLSA-N

MW2580.78 g/mol

LogP22.88

Rot. Bonds16

About CID 158648509

CID 158648509 (PubChem CID 158648509) has the molecular formula C151H186ClF2N27O8 and a molecular weight of 2580.78 g/mol.

Molecular Properties

Compound Name	CID 158648509
PubChem CID	158648509
Molecular Formula	C151H186ClF2N27O8
Molecular Weight	2580.78 g/mol
Exact Mass	2578.46
IUPAC Name	—
SMILES	CC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2CC2)C3=O)C[C@@H]1C.CC1[C@H](C)CC2(Cc3ccc(Cl)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H]1C.CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)[C@H]1C.CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1C.CC[C@@H]1C[C@]2(CC[C@H]1C)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CC(C)(C)F)C1=O.C[C@H]1CC[C@@]2(Cc3ccc(-c4cccnc4)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H]1C
InChI	InChI=1S/C28H30N6O.C26H34N4O3.C25H33FN4O.C24H28ClN5O.C24H31FN4O.C24H30N4O/c1-18-8-9-27(14-19(18)2)15-21-7-6-20(22-5-3-10-30-16-22)13-23(21)28(27)25(35)34(26(29)33-28)17-24-31-11-4-12-32-24;1-4-19-11-25(10-16(2)17(19)3)12-20-6-5-18(13-27)9-22(20)26(25)23(31)30(24(28)29-26)14-21-15-32-7-8-33-21;1-6-18-11-24(10-15(2)16(18)3)12-19-8-7-17(13-27)9-20(19)25(24)21(31)30(22(28)29-25)14-23(4,5)26;1-14-10-23(11-15(2)16(14)3)12-17-5-6-18(25)9-19(17)24(23)21(31)30(22(26)29-24)13-20-27-7-4-8-28-20;1-5-17-11-23(9-8-15(17)2)12-18-7-6-16(13-26)10-19(18)24(23)20(30)29(21(27)28-24)14-22(3,4)25;1-14-9-23(10-15(2)16(14)3)11-19-7-6-18(12-25)8-20(19)24(23)21(29)28(22(26)27-24)13-17-4-5-17/h3-7,10-13,16,18-19H,8-9,14-15,17H2,1-2H3,(H2,29,33);5-6,9,16-17,19,21H,4,7-8,10-12,14-15H2,1-3H3,(H2,28,29);7-9,15-16,18H,6,10-12,14H2,1-5H3,(H2,28,29);4-9,14-16H,10-13H2,1-3H3,(H2,26,29);6-7,10,15,17H,5,8-9,11-12,14H2,1-4H3,(H2,27,28);6-8,14-17H,4-5,9-11,13H2,1-3H3,(H2,26,27)/t18-,19-,27-,28+;16-,17+,19+,21-,25+,26+;15-,16+,18+,24+,25+;14-,15+,16?,23?,24-;15-,17-,23-,24-;14-,15+,16?,23?,24-/m000111/s1
InChIKey	IBGONGSDCYXFOI-ZWKBHGBLSA-N
XLogP	22.88
TPSA	530.21 Å²
H-Bond Donors	6
H-Bond Acceptors	29
Rotatable Bonds	16
Heavy Atoms	189
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2580.78
LogP ≤ 5	22.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158648509?

The IUPAC name of CID 158648509 (CID 158648509) is not available.

What is the SMILES notation for CID 158648509?

The canonical SMILES for CID 158648509 is CC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2CC2)C3=O)C[C@@H]1C.CC1[C@H](C)CC2(Cc3ccc(Cl)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H]1C.CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)[C@H]1C.CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1C.CC[C@@H]1C[C@]2(CC[C@H]1C)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CC(C)(C)F)C1=O.C[C@H]1CC[C@@]2(Cc3ccc(-c4cccnc4)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H]1C.

What is the InChIKey of CID 158648509?

The InChIKey is IBGONGSDCYXFOI-ZWKBHGBLSA-N. The full InChI is InChI=1S/C28H30N6O.C26H34N4O3.C25H33FN4O.C24H28ClN5O.C24H31FN4O.C24H30N4O/c1-18-8-9-27(14-19(18)2)15-21-7-6-20(22-5-3-10-30-16-22)13-23(21)28(27)25(35)34(26(29)33-28)17-24-31-11-4-12-32-24;1-4-19-11-25(10-16(2)17(19)3)12-20-6-5-18(13-27)9-22(20)26(25)23(31)30(24(28)29-26)14-21-15-32-7-8-33-21;1-6-18-11-24(10-15(2)16(18)3)12-19-8-7-17(13-27)9-20(19)25(24)21(31)30(22(28)29-25)14-23(4,5)26;1-14-10-23(11-15(2)16(14)3)12-17-5-6-18(25)9-19(17)24(23)21(31)30(22(26)29-24)13-20-27-7-4-8-28-20;1-5-17-11-23(9-8-15(17)2)12-18-7-6-16(13-26)10-19(18)24(23)20(30)29(21(27)28-24)14-22(3,4)25;1-14-9-23(10-15(2)16(14)3)11-19-7-6-18(12-25)8-20(19)24(23)21(29)28(22(26)27-24)13-17-4-5-17/h3-7,10-13,16,18-19H,8-9,14-15,17H2,1-2H3,(H2,29,33);5-6,9,16-17,19,21H,4,7-8,10-12,14-15H2,1-3H3,(H2,28,29);7-9,15-16,18H,6,10-12,14H2,1-5H3,(H2,28,29);4-9,14-16H,10-13H2,1-3H3,(H2,26,29);6-7,10,15,17H,5,8-9,11-12,14H2,1-4H3,(H2,27,28);6-8,14-17H,4-5,9-11,13H2,1-3H3,(H2,26,27)/t18-,19-,27-,28+;16-,17+,19+,21-,25+,26+;15-,16+,18+,24+,25+;14-,15+,16?,23?,24-;15-,17-,23-,24-;14-,15+,16?,23?,24-/m000111/s1.

What are the key properties of CID 158648509?

CID 158648509 has a molecular weight of 2580.78 g/mol, XLogP of 22.88, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158648509 is sourced from PubChem (CID 158648509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).