dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H42Cl2N4O6 — CID 18430941

IUPACdimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCN(CC1(CN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)=CN3)CC2)CCCC1)C(C)=O
InChIInChI=1S/C32H42Cl2N4O6/c1-5-37(21(2)39)20-32(11-6-7-12-32)19-36-13-15-38(16-14-36)26(40)17-25-29(31(42)44-4)27(22(18-35-25)30(41)43-3)28-23(33)9-8-10-24(28)34/h8-10,18,27,35H,5-7,11-17,19-20H2,1-4H3
InChIKeyKBUFHNZDNSGHPO-UHFFFAOYSA-N
MW649.62 g/mol
LogP4.13
Rot. Bonds10

About dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 18430941) has the molecular formula C32H42Cl2N4O6 and a molecular weight of 649.62 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID18430941
Molecular FormulaC32H42Cl2N4O6
Molecular Weight649.62 g/mol
Exact Mass648.25
IUPAC Namedimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCN(CC1(CN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)=CN3)CC2)CCCC1)C(C)=O
InChIInChI=1S/C32H42Cl2N4O6/c1-5-37(21(2)39)20-32(11-6-7-12-32)19-36-13-15-38(16-14-36)26(40)17-25-29(31(42)44-4)27(22(18-35-25)30(41)43-3)28-23(33)9-8-10-24(28)34/h8-10,18,27,35H,5-7,11-17,19-20H2,1-4H3
InChIKeyKBUFHNZDNSGHPO-UHFFFAOYSA-N
XLogP4.13
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.62
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 18430941) is dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCN(CC1(CN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)=CN3)CC2)CCCC1)C(C)=O.
What is the InChIKey of dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KBUFHNZDNSGHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2N4O6/c1-5-37(21(2)39)20-32(11-6-7-12-32)19-36-13-15-38(16-14-36)26(40)17-25-29(31(42)44-4)27(22(18-35-25)30(41)43-3)28-23(33)9-8-10-24(28)34/h8-10,18,27,35H,5-7,11-17,19-20H2,1-4H3.
What are the key properties of dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 649.62 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-[[1-[[acetyl(ethyl)amino]methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 18430941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).