CID 161251558

C90H82B2N18O16S2 — CID 161251558

IUPAC—
SMILESC1CC1.C1CC1.CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@@H]1c1cccc([N+](=O)[O-])c1.CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@H]1c1cccc([N+](=O)[O-])c1.O=C1OCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)Nc2ccccc2N=C1.O=C1OCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)Nc2ccccc2N=C1.[B]=NS.[B]=NS
InChIInChI=1S/2C22H20N4O4.2C20H14N4O4.2C3H6.2BHNS/c2*1-3-30-22(27)19-13(2)24-21-16(12-23-17-9-4-5-10-18(17)25-21)20(19)14-7-6-8-15(11-14)26(28)29;2*25-20-18-16(10-28-20)23-19-13(9-21-14-6-1-2-7-15(14)22-19)17(18)11-4-3-5-12(8-11)24(26)27;2*1-2-3-1;2*1-2-3/h2*4-12,20,24-25H,3H2,1-2H3;2*1-9,17,22-23H,10H2;2*1-3H2;2*3H/t2*20-;2*17-;;;;/m1010..../s1
InChIKeyTWXZFJLZTZDAPB-YBJWEUNJSA-N
MW1757.51 g/mol
LogP17.29
Rot. Bonds12

About CID 161251558

CID 161251558 (PubChem CID 161251558) has the molecular formula C90H82B2N18O16S2 and a molecular weight of 1757.51 g/mol.

Molecular Properties

Compound NameCID 161251558
PubChem CID161251558
Molecular FormulaC90H82B2N18O16S2
Molecular Weight1757.51 g/mol
Exact Mass1756.58
IUPAC Name—
SMILESC1CC1.C1CC1.CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@@H]1c1cccc([N+](=O)[O-])c1.CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@H]1c1cccc([N+](=O)[O-])c1.O=C1OCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)Nc2ccccc2N=C1.O=C1OCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)Nc2ccccc2N=C1.[B]=NS.[B]=NS
InChIInChI=1S/2C22H20N4O4.2C20H14N4O4.2C3H6.2BHNS/c2*1-3-30-22(27)19-13(2)24-21-16(12-23-17-9-4-5-10-18(17)25-21)20(19)14-7-6-8-15(11-14)26(28)29;2*25-20-18-16(10-28-20)23-19-13(9-21-14-6-1-2-7-15(14)22-19)17(18)11-4-3-5-12(8-11)24(26)27;2*1-2-3-1;2*1-2-3/h2*4-12,20,24-25H,3H2,1-2H3;2*1-9,17,22-23H,10H2;2*1-3H2;2*3H/t2*20-;2*17-;;;;/m1010..../s1
InChIKeyTWXZFJLZTZDAPB-YBJWEUNJSA-N
XLogP17.29
TPSA448.16 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001757.51
LogP ≤ 517.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 161251558 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

ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate
CID 132530564
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326628
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326622
7-methyl-9-(3-nitrophenyl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 12003198
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841802
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602

Frequently Asked Questions

What is the IUPAC name of CID 161251558?
The IUPAC name of CID 161251558 (CID 161251558) is not available.
What is the SMILES notation for CID 161251558?
The canonical SMILES for CID 161251558 is C1CC1.C1CC1.CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@@H]1c1cccc([N+](=O)[O-])c1.CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@H]1c1cccc([N+](=O)[O-])c1.O=C1OCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)Nc2ccccc2N=C1.O=C1OCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)Nc2ccccc2N=C1.[B]=NS.[B]=NS.
What is the InChIKey of CID 161251558?
The InChIKey is TWXZFJLZTZDAPB-YBJWEUNJSA-N. The full InChI is InChI=1S/2C22H20N4O4.2C20H14N4O4.2C3H6.2BHNS/c2*1-3-30-22(27)19-13(2)24-21-16(12-23-17-9-4-5-10-18(17)25-21)20(19)14-7-6-8-15(11-14)26(28)29;2*25-20-18-16(10-28-20)23-19-13(9-21-14-6-1-2-7-15(14)22-19)17(18)11-4-3-5-12(8-11)24(26)27;2*1-2-3-1;2*1-2-3/h2*4-12,20,24-25H,3H2,1-2H3;2*1-9,17,22-23H,10H2;2*1-3H2;2*3H/t2*20-;2*17-;;;;/m1010..../s1.
What are the key properties of CID 161251558?
CID 161251558 has a molecular weight of 1757.51 g/mol, XLogP of 17.29, 12 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161251558 is sourced from PubChem (CID 161251558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).