CID 164978239

C63H341N9O8 — CID 164978239

IUPAC—
SMILESC.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1C(C)(C)C(=O)C=C[C@@]21C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.O=C=O.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C21H23N3O2.C20H23N3O2.C20H21N3O2.CO2.CH4.135H2/c1-20(2)15-6-5-14-17(21(15,3)10-7-16(20)25)23-18(24-19(14)26-4)13-8-11-22-12-9-13;2*1-12-15-5-4-14-17(20(15,2)9-6-16(12)24)22-18(23-19(14)25-3)13-7-10-21-11-8-13;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-12,15H,5-6H2,1-4H3;7-8,10-12,15H,4-6,9H2,1-3H3;6-12,15H,4-5H2,1-3H3;;1H4;135*1H/t15-,21-;2*12-,15-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................................................................................................................................./s1/i;;;;;134*1+2T;1+2
InChIKeyFCFLUPQLGQNVCZ-VELWLCSDSA-N
MW1894.64 g/mol
LogP43.30
Rot. Bonds6

About CID 164978239

CID 164978239 (PubChem CID 164978239) has the molecular formula C63H341N9O8 and a molecular weight of 1894.64 g/mol.

Molecular Properties

Compound NameCID 164978239
PubChem CID164978239
Molecular FormulaC63H341N9O8
Molecular Weight1894.64 g/mol
Exact Mass1893.87
IUPAC Name—
SMILESC.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1C(C)(C)C(=O)C=C[C@@]21C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.O=C=O.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C21H23N3O2.C20H23N3O2.C20H21N3O2.CO2.CH4.135H2/c1-20(2)15-6-5-14-17(21(15,3)10-7-16(20)25)23-18(24-19(14)26-4)13-8-11-22-12-9-13;2*1-12-15-5-4-14-17(20(15,2)9-6-16(12)24)22-18(23-19(14)25-3)13-7-10-21-11-8-13;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-12,15H,5-6H2,1-4H3;7-8,10-12,15H,4-6,9H2,1-3H3;6-12,15H,4-5H2,1-3H3;;1H4;135*1H/t15-,21-;2*12-,15-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................................................................................................................................./s1/i;;;;;134*1+2T;1+2
InChIKeyFCFLUPQLGQNVCZ-VELWLCSDSA-N
XLogP43.30
TPSA229.05 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.64
LogP ≤ 543.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze CID 164978239 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 164978239?
The IUPAC name of CID 164978239 (CID 164978239) is not available.
What is the SMILES notation for CID 164978239?
The canonical SMILES for CID 164978239 is C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1C(C)(C)C(=O)C=C[C@@]21C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.O=C=O.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 164978239?
The InChIKey is FCFLUPQLGQNVCZ-VELWLCSDSA-N. The full InChI is InChI=1S/C21H23N3O2.C20H23N3O2.C20H21N3O2.CO2.CH4.135H2/c1-20(2)15-6-5-14-17(21(15,3)10-7-16(20)25)23-18(24-19(14)26-4)13-8-11-22-12-9-13;2*1-12-15-5-4-14-17(20(15,2)9-6-16(12)24)22-18(23-19(14)25-3)13-7-10-21-11-8-13;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-12,15H,5-6H2,1-4H3;7-8,10-12,15H,4-6,9H2,1-3H3;6-12,15H,4-5H2,1-3H3;;1H4;135*1H/t15-,21-;2*12-,15-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................................................................................................................................./s1/i;;;;;134*1+2T;1+2.
What are the key properties of CID 164978239?
CID 164978239 has a molecular weight of 1894.64 g/mol, XLogP of 43.30, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164978239 is sourced from PubChem (CID 164978239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).