CID 158708101

C44H64N8O9S22 — CID 158708101

IUPAC—
SMILESCC1CCCC(=O)C1.COC(=O)C1=C(C)NC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1.COC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCC(C)C3.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C22H24N4O4.C15H14N4O4.C7H12O.S22.7H2/c1-11-7-8-15-16(9-11)25-21-19(20(15)23)18(17(12(2)24-21)22(27)30-3)13-5-4-6-14(10-13)26(28)29;1-8-12(15(20)23-2)13(11(7-16)14(17)18-8)9-4-3-5-10(6-9)19(21)22;1-6-3-2-4-7(8)5-6;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h4-6,10-11,18H,7-9H2,1-3H3,(H3,23,24,25);3-6,13,18H,17H2,1-2H3;6H,2-5H2,1H3;;7*1H/i;;;;6*1+1D;1+1
InChIKeyIIJKDIXEGQOWIF-SQVIRAEJSA-N
MW1567.60 g/mol
LogP8.56
Rot. Bonds6

About CID 158708101

CID 158708101 (PubChem CID 158708101) has the molecular formula C44H64N8O9S22 and a molecular weight of 1567.60 g/mol.

Molecular Properties

Compound NameCID 158708101
PubChem CID158708101
Molecular FormulaC44H64N8O9S22
Molecular Weight1567.60 g/mol
Exact Mass1564.95
IUPAC Name—
SMILESCC1CCCC(=O)C1.COC(=O)C1=C(C)NC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1.COC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCC(C)C3.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C22H24N4O4.C15H14N4O4.C7H12O.S22.7H2/c1-11-7-8-15-16(9-11)25-21-19(20(15)23)18(17(12(2)24-21)22(27)30-3)13-5-4-6-14(10-13)26(28)29;1-8-12(15(20)23-2)13(11(7-16)14(17)18-8)9-4-3-5-10(6-9)19(21)22;1-6-3-2-4-7(8)5-6;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h4-6,10-11,18H,7-9H2,1-3H3,(H3,23,24,25);3-6,13,18H,17H2,1-2H3;6H,2-5H2,1H3;;7*1H/i;;;;6*1+1D;1+1
InChIKeyIIJKDIXEGQOWIF-SQVIRAEJSA-N
XLogP8.56
TPSA268.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001567.60
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

CID 159763648
CID 159763648
methyl 5-amino-7-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 71815092
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-[5-(1,2,3,4,5,6,7,8-octahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67612216
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502
ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 93030847
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300

Frequently Asked Questions

What is the IUPAC name of CID 158708101?
The IUPAC name of CID 158708101 (CID 158708101) is not available.
What is the SMILES notation for CID 158708101?
The canonical SMILES for CID 158708101 is CC1CCCC(=O)C1.COC(=O)C1=C(C)NC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1.COC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCC(C)C3.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 158708101?
The InChIKey is IIJKDIXEGQOWIF-SQVIRAEJSA-N. The full InChI is InChI=1S/C22H24N4O4.C15H14N4O4.C7H12O.S22.7H2/c1-11-7-8-15-16(9-11)25-21-19(20(15)23)18(17(12(2)24-21)22(27)30-3)13-5-4-6-14(10-13)26(28)29;1-8-12(15(20)23-2)13(11(7-16)14(17)18-8)9-4-3-5-10(6-9)19(21)22;1-6-3-2-4-7(8)5-6;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h4-6,10-11,18H,7-9H2,1-3H3,(H3,23,24,25);3-6,13,18H,17H2,1-2H3;6H,2-5H2,1H3;;7*1H/i;;;;6*1+1D;1+1.
What are the key properties of CID 158708101?
CID 158708101 has a molecular weight of 1567.60 g/mol, XLogP of 8.56, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158708101 is sourced from PubChem (CID 158708101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).