6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone

C47H62Cl2N8O6 — CID 166704045

IUPAC6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone
SMILESCN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN3C(=O)CCC(=O)N(C)CCCC(Cc4ccc(Cl)cc4)NC(=O)C(CO)NC(=O)C3CCNC(C)(C)C)cc2)n1C
InChIInChI=1S/C47H62Cl2N8O6/c1-47(2,3)51-23-22-39-46(62)53-38(30-58)45(61)52-36(25-31-10-15-34(48)16-11-31)9-8-24-55(6)43(59)20-21-44(60)57(39)28-33-12-17-35(49)26-41(33)63-37-18-13-32(14-19-37)40-27-50-42(56(40)7)29-54(4)5/h10-19,26-27,36,38-39,51,58H,8-9,20-25,28-30H2,1-7H3,(H,52,61)(H,53,62)
InChIKeyQRTGSXCLZPIBIA-UHFFFAOYSA-N
MW905.97 g/mol
LogP5.96
Rot. Bonds13

About 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone

6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 166704045) has the molecular formula C47H62Cl2N8O6 and a molecular weight of 905.97 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone
PubChem CID166704045
Molecular FormulaC47H62Cl2N8O6
Molecular Weight905.97 g/mol
Exact Mass904.42
IUPAC Name6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone
SMILESCN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN3C(=O)CCC(=O)N(C)CCCC(Cc4ccc(Cl)cc4)NC(=O)C(CO)NC(=O)C3CCNC(C)(C)C)cc2)n1C
InChIInChI=1S/C47H62Cl2N8O6/c1-47(2,3)51-23-22-39-46(62)53-38(30-58)45(61)52-36(25-31-10-15-34(48)16-11-31)9-8-24-55(6)43(59)20-21-44(60)57(39)28-33-12-17-35(49)26-41(33)63-37-18-13-32(14-19-37)40-27-50-42(56(40)7)29-54(4)5/h10-19,26-27,36,38-39,51,58H,8-9,20-25,28-30H2,1-7H3,(H,52,61)(H,53,62)
InChIKeyQRTGSXCLZPIBIA-UHFFFAOYSA-N
XLogP5.96
TPSA161.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.97
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone?
The IUPAC name of 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone (CID 166704045) is 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone.
What is the SMILES notation for 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone?
The canonical SMILES for 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone is CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN3C(=O)CCC(=O)N(C)CCCC(Cc4ccc(Cl)cc4)NC(=O)C(CO)NC(=O)C3CCNC(C)(C)C)cc2)n1C.
What is the InChIKey of 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone?
The InChIKey is QRTGSXCLZPIBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62Cl2N8O6/c1-47(2,3)51-23-22-39-46(62)53-38(30-58)45(61)52-36(25-31-10-15-34(48)16-11-31)9-8-24-55(6)43(59)20-21-44(60)57(39)28-33-12-17-35(49)26-41(33)63-37-18-13-32(14-19-37)40-27-50-42(56(40)7)29-54(4)5/h10-19,26-27,36,38-39,51,58H,8-9,20-25,28-30H2,1-7H3,(H,52,61)(H,53,62).
What are the key properties of 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone?
6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 905.97 g/mol, XLogP of 5.96, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)ethyl]-7-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-16-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-12-methyl-1,4,7,12-tetrazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 166704045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).