CID 159529353

C49H66Cl5N15O3 — CID 159529353

IUPAC—
SMILESC1CC2(C1)CNC2.Cc1nc(Cl)cc(Cl)n1.Cc1nc(Cl)cc(N2CC3(C2)CN(C2COC2)C3)n1.Cc1nc(Cl)cc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)n1.Cc1nc(Cl)cc(N2CC3([CH-][NH2+]C3)C2)n1
InChIInChI=1S/C15H21ClN4O2.C13H17ClN4O.C10H13ClN4.C6H11N.C5H4Cl2N2/c1-10-17-11(16)5-12(18-10)19-6-15(7-19)8-20(9-15)13(21)22-14(2,3)4;1-9-15-11(14)2-12(16-9)18-7-13(8-18)5-17(6-13)10-3-19-4-10;1-7-13-8(11)2-9(14-7)15-5-10(6-15)3-12-4-10;1-2-6(3-1)4-7-5-6;1-3-8-4(6)2-5(7)9-3/h5H,6-9H2,1-4H3;2,10H,3-8H2,1H3;2-3H,4-6,12H2,1H3;7H,1-5H2;2H,1H3
InChIKeyMCUGCXIFVSUNNV-UHFFFAOYSA-N
MW1090.43 g/mol
LogP6.29
Rot. Bonds4

About CID 159529353

CID 159529353 (PubChem CID 159529353) has the molecular formula C49H66Cl5N15O3 and a molecular weight of 1090.43 g/mol.

Molecular Properties

Compound NameCID 159529353
PubChem CID159529353
Molecular FormulaC49H66Cl5N15O3
Molecular Weight1090.43 g/mol
Exact Mass1087.39
IUPAC Name—
SMILESC1CC2(C1)CNC2.Cc1nc(Cl)cc(Cl)n1.Cc1nc(Cl)cc(N2CC3(C2)CN(C2COC2)C3)n1.Cc1nc(Cl)cc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)n1.Cc1nc(Cl)cc(N2CC3([CH-][NH2+]C3)C2)n1
InChIInChI=1S/C15H21ClN4O2.C13H17ClN4O.C10H13ClN4.C6H11N.C5H4Cl2N2/c1-10-17-11(16)5-12(18-10)19-6-15(7-19)8-20(9-15)13(21)22-14(2,3)4;1-9-15-11(14)2-12(16-9)18-7-13(8-18)5-17(6-13)10-3-19-4-10;1-7-13-8(11)2-9(14-7)15-5-10(6-15)3-12-4-10;1-2-6(3-1)4-7-5-6;1-3-8-4(6)2-5(7)9-3/h5H,6-9H2,1-4H3;2,10H,3-8H2,1H3;2-3H,4-6,12H2,1H3;7H,1-5H2;2H,1H3
InChIKeyMCUGCXIFVSUNNV-UHFFFAOYSA-N
XLogP6.29
TPSA183.49 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.43
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 159529353 with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166713384
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
CID 161147767
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl 6-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170350147
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 132850081
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891

Frequently Asked Questions

What is the IUPAC name of CID 159529353?
The IUPAC name of CID 159529353 (CID 159529353) is not available.
What is the SMILES notation for CID 159529353?
The canonical SMILES for CID 159529353 is C1CC2(C1)CNC2.Cc1nc(Cl)cc(Cl)n1.Cc1nc(Cl)cc(N2CC3(C2)CN(C2COC2)C3)n1.Cc1nc(Cl)cc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)n1.Cc1nc(Cl)cc(N2CC3([CH-][NH2+]C3)C2)n1.
What is the InChIKey of CID 159529353?
The InChIKey is MCUGCXIFVSUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2.C13H17ClN4O.C10H13ClN4.C6H11N.C5H4Cl2N2/c1-10-17-11(16)5-12(18-10)19-6-15(7-19)8-20(9-15)13(21)22-14(2,3)4;1-9-15-11(14)2-12(16-9)18-7-13(8-18)5-17(6-13)10-3-19-4-10;1-7-13-8(11)2-9(14-7)15-5-10(6-15)3-12-4-10;1-2-6(3-1)4-7-5-6;1-3-8-4(6)2-5(7)9-3/h5H,6-9H2,1-4H3;2,10H,3-8H2,1H3;2-3H,4-6,12H2,1H3;7H,1-5H2;2H,1H3.
What are the key properties of CID 159529353?
CID 159529353 has a molecular weight of 1090.43 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159529353 is sourced from PubChem (CID 159529353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).