bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)

C156H192N12O12 — CID 157316673

IUPACbis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/2C27H33NO2.2C26H32N2O2.2C25H31N3O2/c2*1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;2*1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;2*1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h2*3-9,13,20-22,28H,2,10-12,14-18H2,1H3;2*3-8,12,19-21,28H,2,9-11,13-17H2,1H3;2*3-6,10,16-19,27H,2,7-9,11-15H2,1H3
InChIKeyBDRGALVYCWMSNT-UHFFFAOYSA-N
MW2427.32 g/mol
LogP33.78
Rot. Bonds42

About bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)

bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate) (PubChem CID 157316673) has the molecular formula C156H192N12O12 and a molecular weight of 2427.32 g/mol. Its IUPAC name is bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate).

Molecular Properties

Compound Namebis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)
PubChem CID157316673
Molecular FormulaC156H192N12O12
Molecular Weight2427.32 g/mol
Exact Mass2425.48
IUPAC Namebis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/2C27H33NO2.2C26H32N2O2.2C25H31N3O2/c2*1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;2*1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;2*1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h2*3-9,13,20-22,28H,2,10-12,14-18H2,1H3;2*3-8,12,19-21,28H,2,9-11,13-17H2,1H3;2*3-6,10,16-19,27H,2,7-9,11-15H2,1H3
InChIKeyBDRGALVYCWMSNT-UHFFFAOYSA-N
XLogP33.78
TPSA307.32 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002427.32
LogP ≤ 533.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
Ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
CID 14722177
methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoate
CID 44453955
Ethyl 3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzoate
CID 14722178
Methyl 5-anilino-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 57500648
Methyl 4-[({4-methyl-3-[4-(pyridin-3-yl)pyrimidin-2-ylamino]phenyl}amino)methyl]benzoate
CID 42625734
Ethyl 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoate
CID 44828737
Butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate
CID 70035555
Methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate
CID 118033889
[3-[2-[3-Fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 123254349
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
CID 157227336

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)?
The IUPAC name of bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate) (CID 157316673) is bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate).
What is the SMILES notation for bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)?
The canonical SMILES for bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate) is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)?
The InChIKey is BDRGALVYCWMSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33NO2.2C26H32N2O2.2C25H31N3O2/c2*1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;2*1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;2*1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h2*3-9,13,20-22,28H,2,10-12,14-18H2,1H3;2*3-8,12,19-21,28H,2,9-11,13-17H2,1H3;2*3-6,10,16-19,27H,2,7-9,11-15H2,1H3.
What are the key properties of bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)?
bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate) has a molecular weight of 2427.32 g/mol, XLogP of 33.78, 42 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate) is sourced from PubChem (CID 157316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).