CID 142038793

C27H33N2O5S+ — CID 142038793

IUPAC—
SMILESCC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C)C2=C(COCC[S+]2(=O)O)N1
InChIInChI=1S/C27H32N2O5S/c1-19-9-7-8-12-22(19)25-24(20(2)28-23-18-33-15-16-35(31,32)26(23)25)27(30)34-14-13-29(3)17-21-10-5-4-6-11-21/h4-12,25H,13-18H2,1-3H3,(H-,28,30,31,32)/p+1
InChIKeyNNPAXMGAOHYAFB-UHFFFAOYSA-O
MW497.64 g/mol
LogP3.85
Rot. Bonds7

About CID 142038793

CID 142038793 (PubChem CID 142038793) has the molecular formula C27H33N2O5S+ and a molecular weight of 497.64 g/mol.

Molecular Properties

Compound NameCID 142038793
PubChem CID142038793
Molecular FormulaC27H33N2O5S+
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC Name—
SMILESCC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C)C2=C(COCC[S+]2(=O)O)N1
InChIInChI=1S/C27H32N2O5S/c1-19-9-7-8-12-22(19)25-24(20(2)28-23-18-33-15-16-35(31,32)26(23)25)27(30)34-14-13-29(3)17-21-10-5-4-6-11-21/h4-12,25H,13-18H2,1-3H3,(H-,28,30,31,32)/p+1
InChIKeyNNPAXMGAOHYAFB-UHFFFAOYSA-O
XLogP3.85
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 88636654
2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 15235853
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14303276
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163141654
3-O-methyl 5-O-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl] 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14406249
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14304828
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10100001
ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821491
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 161224303
2-[benzyl(methyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 11757713

Frequently Asked Questions

What is the IUPAC name of CID 142038793?
The IUPAC name of CID 142038793 (CID 142038793) is not available.
What is the SMILES notation for CID 142038793?
The canonical SMILES for CID 142038793 is CC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C)C2=C(COCC[S+]2(=O)O)N1.
What is the InChIKey of CID 142038793?
The InChIKey is NNPAXMGAOHYAFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O5S/c1-19-9-7-8-12-22(19)25-24(20(2)28-23-18-33-15-16-35(31,32)26(23)25)27(30)34-14-13-29(3)17-21-10-5-4-6-11-21/h4-12,25H,13-18H2,1-3H3,(H-,28,30,31,32)/p+1.
What are the key properties of CID 142038793?
CID 142038793 has a molecular weight of 497.64 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142038793 is sourced from PubChem (CID 142038793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).