1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

C83H100N18O5 — CID 157369755

IUPAC1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(Cc5ccccc5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(Cc6ccccc6)CC5)[nH]4)c3c2)c1C.c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C41H50N8O4.C31H34N8O.C11H16N2/c1-6-47(40(51)53-41(3,4)5)27-31-23-42-24-33(28(31)2)30-15-16-35-32(22-30)37(45-49(35)36-14-10-11-21-52-36)38-43-25-34(44-38)39(50)48-19-17-46(18-20-48)26-29-12-8-7-9-13-29;1-3-32-16-24-17-33-18-26(21(24)2)23-9-10-27-25(15-23)29(37-36-27)30-34-19-28(35-30)31(40)39-13-11-38(12-14-39)20-22-7-5-4-6-8-22;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h7-9,12-13,15-16,22-25,36H,6,10-11,14,17-21,26-27H2,1-5H3,(H,43,44);4-10,15,17-19,32H,3,11-14,16,20H2,1-2H3,(H,34,35)(H,36,37);1-5,12H,6-10H2
InChIKeyBJPRLCLOUXUWCS-UHFFFAOYSA-N
MW1429.83 g/mol
LogP12.69
Rot. Bonds19

About 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (PubChem CID 157369755) has the molecular formula C83H100N18O5 and a molecular weight of 1429.83 g/mol. Its IUPAC name is 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Name1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
PubChem CID157369755
Molecular FormulaC83H100N18O5
Molecular Weight1429.83 g/mol
Exact Mass1428.81
IUPAC Name1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(Cc5ccccc5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(Cc6ccccc6)CC5)[nH]4)c3c2)c1C.c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C41H50N8O4.C31H34N8O.C11H16N2/c1-6-47(40(51)53-41(3,4)5)27-31-23-42-24-33(28(31)2)30-15-16-35-32(22-30)37(45-49(35)36-14-10-11-21-52-36)38-43-25-34(44-38)39(50)48-19-17-46(18-20-48)26-29-12-8-7-9-13-29;1-3-32-16-24-17-33-18-26(21(24)2)23-9-10-27-25(15-23)29(37-36-27)30-34-19-28(35-30)31(40)39-13-11-38(12-14-39)20-22-7-5-4-6-8-22;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h7-9,12-13,15-16,22-25,36H,6,10-11,14,17-21,26-27H2,1-5H3,(H,43,44);4-10,15,17-19,32H,3,11-14,16,20H2,1-2H3,(H,34,35)(H,36,37);1-5,12H,6-10H2
InChIKeyBJPRLCLOUXUWCS-UHFFFAOYSA-N
XLogP12.69
TPSA242.81 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.83
LogP ≤ 512.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-(6-(1-(tetrahydro-2H-pyran-2-yl)-5-(3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 67959786
tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
CID 123811301
tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
CID 135992362
[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl-ethylcarbamic acid
CID 136480422
1-[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]propan-2-ylcarbamic acid
CID 136480423
N-[5-[3-[7-[3-[2-[[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)indazol-1-yl]-methylamino]ethylamino]-5-fluorophenyl]-2,3-dihydro-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 136619701
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 136619702
N-[5-[3-[7-[4-fluoro-3-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazol-7-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137154849
N-[5-[3-[4-[3-[5-[5-(ethylaminomethyl)-3-pyridinyl]-6-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 145034334
N-[5-[3-[4-[3-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-7-yl]-4-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 145034461
N-[5-[3-[4-[3-[2-[[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(ethylaminomethyl)-3-pyridinyl]-6-fluoroindazol-1-yl]-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 145034664
N-[5-[3-[7-[3-[2-[[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 145650650

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The IUPAC name of 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (CID 157369755) is 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The canonical SMILES for 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(Cc5ccccc5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(Cc6ccccc6)CC5)[nH]4)c3c2)c1C.c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The InChIKey is BJPRLCLOUXUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O4.C31H34N8O.C11H16N2/c1-6-47(40(51)53-41(3,4)5)27-31-23-42-24-33(28(31)2)30-15-16-35-32(22-30)37(45-49(35)36-14-10-11-21-52-36)38-43-25-34(44-38)39(50)48-19-17-46(18-20-48)26-29-12-8-7-9-13-29;1-3-32-16-24-17-33-18-26(21(24)2)23-9-10-27-25(15-23)29(37-36-27)30-34-19-28(35-30)31(40)39-13-11-38(12-14-39)20-22-7-5-4-6-8-22;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h7-9,12-13,15-16,22-25,36H,6,10-11,14,17-21,26-27H2,1-5H3,(H,43,44);4-10,15,17-19,32H,3,11-14,16,20H2,1-2H3,(H,34,35)(H,36,37);1-5,12H,6-10H2.
What are the key properties of 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate has a molecular weight of 1429.83 g/mol, XLogP of 12.69, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperazine;(4-benzylpiperazin-1-yl)-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone;tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 157369755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).