12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide

C46H47Cl3N6O4 — CID 123609905

IUPAC12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide
SMILESCOCCOc1ccc(N2CCC(NC(=O)N(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C46H47Cl3N6O4/c1-27-9-8-18-55-43(33-14-12-29(47)24-35(33)49)34-23-30(48)25-37-40(34)41(44(55)39(27)28-10-6-5-7-11-28)42(51-37)45(56)52-36-26-32(59-22-21-58-4)13-15-38(36)54-19-16-31(17-20-54)50-46(57)53(2)3/h5-8,10-15,18,23-27,31,43,51H,9,16-17,19-22H2,1-4H3,(H,50,57)(H,52,56)
InChIKeyPYUXCRYHLGFRRT-UHFFFAOYSA-N
MW854.28 g/mol
LogP10.47
Rot. Bonds10

About 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide

12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide (PubChem CID 123609905) has the molecular formula C46H47Cl3N6O4 and a molecular weight of 854.28 g/mol. Its IUPAC name is 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide.

Molecular Properties

Compound Name12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide
PubChem CID123609905
Molecular FormulaC46H47Cl3N6O4
Molecular Weight854.28 g/mol
Exact Mass852.27
IUPAC Name12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide
SMILESCOCCOc1ccc(N2CCC(NC(=O)N(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C46H47Cl3N6O4/c1-27-9-8-18-55-43(33-14-12-29(47)24-35(33)49)34-23-30(48)25-37-40(34)41(44(55)39(27)28-10-6-5-7-11-28)42(51-37)45(56)52-36-26-32(59-22-21-58-4)13-15-38(36)54-19-16-31(17-20-54)50-46(57)53(2)3/h5-8,10-15,18,23-27,31,43,51H,9,16-17,19-22H2,1-4H3,(H,50,57)(H,52,56)
InChIKeyPYUXCRYHLGFRRT-UHFFFAOYSA-N
XLogP10.47
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.28
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide?
The IUPAC name of 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide (CID 123609905) is 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide.
What is the SMILES notation for 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide?
The canonical SMILES for 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide is COCCOc1ccc(N2CCC(NC(=O)N(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide?
The InChIKey is PYUXCRYHLGFRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47Cl3N6O4/c1-27-9-8-18-55-43(33-14-12-29(47)24-35(33)49)34-23-30(48)25-37-40(34)41(44(55)39(27)28-10-6-5-7-11-28)42(51-37)45(56)52-36-26-32(59-22-21-58-4)13-15-38(36)54-19-16-31(17-20-54)50-46(57)53(2)3/h5-8,10-15,18,23-27,31,43,51H,9,16-17,19-22H2,1-4H3,(H,50,57)(H,52,56).
What are the key properties of 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide?
12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide has a molecular weight of 854.28 g/mol, XLogP of 10.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(2,4-dichlorophenyl)-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-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-carboxamide is sourced from PubChem (CID 123609905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).