CID 159898361

C72H86F6N18O13 — CID 159898361

IUPAC—
SMILESNc1cn(C2CCC(CO)CC2)nc1C(F)F.O=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1coc(-c2ccnc(N3CCOCC3)c2)n1.O=C(O)c1coc(-c2ccnc(N3CCOCC3)c2)n1.O=CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N5CCOCC5)c4)n3)c(C(F)F)n2)CC1.[2H][3H]
InChIInChI=1S/C24H28F2N6O4.C24H26F2N6O4.C13H13N3O4.C11H17F2N3O.H2/c2*25-22(26)21-18(12-32(30-21)17-3-1-15(13-33)2-4-17)28-23(34)19-14-36-24(29-19)16-5-6-27-20(11-16)31-7-9-35-10-8-31;17-13(18)10-8-20-12(15-10)9-1-2-14-11(7-9)16-3-5-19-6-4-16;12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8;/h5-6,11-12,14-15,17,22,33H,1-4,7-10,13H2,(H,28,34);5-6,11-15,17,22H,1-4,7-10H2,(H,28,34);1-2,7-8H,3-6H2,(H,17,18);5,7-8,11,17H,1-4,6,14H2;1H/i;;;;1+2D
InChIKeyNVQGUZHRWAQWMO-JYFKKSCTSA-N
MW1528.60 g/mol
LogP11.22
Rot. Bonds20

About CID 159898361

CID 159898361 (PubChem CID 159898361) has the molecular formula C72H86F6N18O13 and a molecular weight of 1528.60 g/mol.

Molecular Properties

Compound NameCID 159898361
PubChem CID159898361
Molecular FormulaC72H86F6N18O13
Molecular Weight1528.60 g/mol
Exact Mass1527.67
IUPAC Name—
SMILESNc1cn(C2CCC(CO)CC2)nc1C(F)F.O=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1coc(-c2ccnc(N3CCOCC3)c2)n1.O=C(O)c1coc(-c2ccnc(N3CCOCC3)c2)n1.O=CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N5CCOCC5)c4)n3)c(C(F)F)n2)CC1.[2H][3H]
InChIInChI=1S/C24H28F2N6O4.C24H26F2N6O4.C13H13N3O4.C11H17F2N3O.H2/c2*25-22(26)21-18(12-32(30-21)17-3-1-15(13-33)2-4-17)28-23(34)19-14-36-24(29-19)16-5-6-27-20(11-16)31-7-9-35-10-8-31;17-13(18)10-8-20-12(15-10)9-1-2-14-11(7-9)16-3-5-19-6-4-16;12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8;/h5-6,11-12,14-15,17,22,33H,1-4,7-10,13H2,(H,28,34);5-6,11-15,17,22H,1-4,7-10H2,(H,28,34);1-2,7-8H,3-6H2,(H,17,18);5,7-8,11,17H,1-4,6,14H2;1H/i;;;;1+2D
InChIKeyNVQGUZHRWAQWMO-JYFKKSCTSA-N
XLogP11.22
TPSA386.68 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.60
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze CID 159898361 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 159898361?
The IUPAC name of CID 159898361 (CID 159898361) is not available.
What is the SMILES notation for CID 159898361?
The canonical SMILES for CID 159898361 is Nc1cn(C2CCC(CO)CC2)nc1C(F)F.O=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1coc(-c2ccnc(N3CCOCC3)c2)n1.O=C(O)c1coc(-c2ccnc(N3CCOCC3)c2)n1.O=CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N5CCOCC5)c4)n3)c(C(F)F)n2)CC1.[2H][3H].
What is the InChIKey of CID 159898361?
The InChIKey is NVQGUZHRWAQWMO-JYFKKSCTSA-N. The full InChI is InChI=1S/C24H28F2N6O4.C24H26F2N6O4.C13H13N3O4.C11H17F2N3O.H2/c2*25-22(26)21-18(12-32(30-21)17-3-1-15(13-33)2-4-17)28-23(34)19-14-36-24(29-19)16-5-6-27-20(11-16)31-7-9-35-10-8-31;17-13(18)10-8-20-12(15-10)9-1-2-14-11(7-9)16-3-5-19-6-4-16;12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8;/h5-6,11-12,14-15,17,22,33H,1-4,7-10,13H2,(H,28,34);5-6,11-15,17,22H,1-4,7-10H2,(H,28,34);1-2,7-8H,3-6H2,(H,17,18);5,7-8,11,17H,1-4,6,14H2;1H/i;;;;1+2D.
What are the key properties of CID 159898361?
CID 159898361 has a molecular weight of 1528.60 g/mol, XLogP of 11.22, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159898361 is sourced from PubChem (CID 159898361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).