[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate

C29H31N7O6 — CID 57240533

IUPAC[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
SMILESCOc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2cccc3nonc23)CC1
InChIInChI=1S/C29H31N7O6/c1-18-24(28-32-30-17-40-28)25(20-7-6-8-21-26(20)34-42-33-21)27(19(2)31-18)41-29(37)39-16-15-35-11-13-36(14-12-35)22-9-4-5-10-23(22)38-3/h4-10,17,24-25H,11-16H2,1-3H3
InChIKeyRTAVEESAFVUUCE-UHFFFAOYSA-N
MW573.61 g/mol
LogP4.16
Rot. Bonds8

About [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate

[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (PubChem CID 57240533) has the molecular formula C29H31N7O6 and a molecular weight of 573.61 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
PubChem CID57240533
Molecular FormulaC29H31N7O6
Molecular Weight573.61 g/mol
Exact Mass573.23
IUPAC Name[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
SMILESCOc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2cccc3nonc23)CC1
InChIInChI=1S/C29H31N7O6/c1-18-24(28-32-30-17-40-28)25(20-7-6-8-21-26(20)34-42-33-21)27(19(2)31-18)41-29(37)39-16-15-35-11-13-36(14-12-35)22-9-4-5-10-23(22)38-3/h4-10,17,24-25H,11-16H2,1-3H3
InChIKeyRTAVEESAFVUUCE-UHFFFAOYSA-N
XLogP4.16
TPSA141.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate with MolForge

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Related Compounds

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
CID 57231921
[2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
CID 57302152
[4-(2-chlorophenyl)-2,6-dimethyl-5-(2-methyltetrazol-5-yl)-1,4-dihydropyridin-3-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
CID 135984117
[2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate
CID 54364519
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150197179
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54017976
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl N-tert-butylcarbamate
CID 54039106
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 4742716
2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3,4-oxadiazole
CID 13062009
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride
CID 45262451
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?
The IUPAC name of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (CID 57240533) is [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.
What is the SMILES notation for [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?
The canonical SMILES for [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2cccc3nonc23)CC1.
What is the InChIKey of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?
The InChIKey is RTAVEESAFVUUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O6/c1-18-24(28-32-30-17-40-28)25(20-7-6-8-21-26(20)34-42-33-21)27(19(2)31-18)41-29(37)39-16-15-35-11-13-36(14-12-35)22-9-4-5-10-23(22)38-3/h4-10,17,24-25H,11-16H2,1-3H3.
What are the key properties of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?
[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate has a molecular weight of 573.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is sourced from PubChem (CID 57240533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).