CID 159763648

C46H68N8O9S30 — CID 159763648

IUPAC—
SMILESCC1(C)CCC(=O)CC1.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)CC(C)(C)CC3.S=S=S=S=S=S=S=S=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/C23H26N4O4.C15H14N4O4.C8H14O.S30.7H2/c1-12-17(22(28)31-4)18(13-6-5-7-14(10-13)27(29)30)19-20(24)15-11-23(2,3)9-8-16(15)26-21(19)25-12;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;1-8(2)5-3-7(9)4-6-8;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h5-7,10,18H,8-9,11H2,1-4H3,(H3,24,25,26);3-6,13,18H,17H2,1-2H3;3-6H2,1-2H3;;7*1H/i;;;;6*1+1D;1+1
InChIKeyNFFIUEUJLJTIKA-SQVIRAEJSA-N
MW1852.19 g/mol
LogP9.32
Rot. Bonds6

About CID 159763648

CID 159763648 (PubChem CID 159763648) has the molecular formula C46H68N8O9S30 and a molecular weight of 1852.19 g/mol.

Molecular Properties

Compound NameCID 159763648
PubChem CID159763648
Molecular FormulaC46H68N8O9S30
Molecular Weight1852.19 g/mol
Exact Mass1848.75
IUPAC Name—
SMILESCC1(C)CCC(=O)CC1.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)CC(C)(C)CC3.S=S=S=S=S=S=S=S=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/C23H26N4O4.C15H14N4O4.C8H14O.S30.7H2/c1-12-17(22(28)31-4)18(13-6-5-7-14(10-13)27(29)30)19-20(24)15-11-23(2,3)9-8-16(15)26-21(19)25-12;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;1-8(2)5-3-7(9)4-6-8;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h5-7,10,18H,8-9,11H2,1-4H3,(H3,24,25,26);3-6,13,18H,17H2,1-2H3;3-6H2,1-2H3;;7*1H/i;;;;6*1+1D;1+1
InChIKeyNFFIUEUJLJTIKA-SQVIRAEJSA-N
XLogP9.32
TPSA268.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.19
LogP ≤ 59.32
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 158708101
CID 158708101
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
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)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
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
2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 160717521
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

Frequently Asked Questions

What is the IUPAC name of CID 159763648?
The IUPAC name of CID 159763648 (CID 159763648) is not available.
What is the SMILES notation for CID 159763648?
The canonical SMILES for CID 159763648 is CC1(C)CCC(=O)CC1.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)CC(C)(C)CC3.S=S=S=S=S=S=S=S=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 159763648?
The InChIKey is NFFIUEUJLJTIKA-SQVIRAEJSA-N. The full InChI is InChI=1S/C23H26N4O4.C15H14N4O4.C8H14O.S30.7H2/c1-12-17(22(28)31-4)18(13-6-5-7-14(10-13)27(29)30)19-20(24)15-11-23(2,3)9-8-16(15)26-21(19)25-12;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;1-8(2)5-3-7(9)4-6-8;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h5-7,10,18H,8-9,11H2,1-4H3,(H3,24,25,26);3-6,13,18H,17H2,1-2H3;3-6H2,1-2H3;;7*1H/i;;;;6*1+1D;1+1.
What are the key properties of CID 159763648?
CID 159763648 has a molecular weight of 1852.19 g/mol, XLogP of 9.32, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159763648 is sourced from PubChem (CID 159763648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).