methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate

C47H46Cl3N5O3 — CID 123857424

IUPACmethyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3CCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C47H46Cl3N5O3/c1-28-9-8-18-55-44(34-16-15-32(48)25-36(34)50)35-24-33(49)26-38-41(35)42(45(55)40(28)30-12-4-3-5-13-30)43(51-38)46(56)52-37-23-31(47(57)58-2)14-17-39(37)54-21-19-53(20-22-54)27-29-10-6-7-11-29/h3-5,8,12-18,23-26,28-29,44,51H,6-7,9-11,19-22,27H2,1-2H3,(H,52,56)
InChIKeyNUCGSTRAUZEIDH-UHFFFAOYSA-N
MW835.28 g/mol
LogP11.31
Rot. Bonds8

About methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate

methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate (PubChem CID 123857424) has the molecular formula C47H46Cl3N5O3 and a molecular weight of 835.28 g/mol. Its IUPAC name is methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate
PubChem CID123857424
Molecular FormulaC47H46Cl3N5O3
Molecular Weight835.28 g/mol
Exact Mass833.27
IUPAC Namemethyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3CCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C47H46Cl3N5O3/c1-28-9-8-18-55-44(34-16-15-32(48)25-36(34)50)35-24-33(49)26-38-41(35)42(45(55)40(28)30-12-4-3-5-13-30)43(51-38)46(56)52-37-23-31(47(57)58-2)14-17-39(37)54-21-19-53(20-22-54)27-29-10-6-7-11-29/h3-5,8,12-18,23-26,28-29,44,51H,6-7,9-11,19-22,27H2,1-2H3,(H,52,56)
InChIKeyNUCGSTRAUZEIDH-UHFFFAOYSA-N
XLogP11.31
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.28
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate (CID 123857424) is methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CC3CCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate?
The InChIKey is NUCGSTRAUZEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46Cl3N5O3/c1-28-9-8-18-55-44(34-16-15-32(48)25-36(34)50)35-24-33(49)26-38-41(35)42(45(55)40(28)30-12-4-3-5-13-30)43(51-38)46(56)52-37-23-31(47(57)58-2)14-17-39(37)54-21-19-53(20-22-54)27-29-10-6-7-11-29/h3-5,8,12-18,23-26,28-29,44,51H,6-7,9-11,19-22,27H2,1-2H3,(H,52,56).
What are the key properties of methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate?
methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate has a molecular weight of 835.28 g/mol, XLogP of 11.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[12-chloro-9-(2,4-dichlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 123857424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).