methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate

C41H35Cl2N7O4 — CID 71155490

IUPACmethyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCNC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)c1
InChIInChI=1S/C41H35Cl2N7O4/c1-54-40(52)25-9-12-32(48-16-13-28(14-17-48)49-18-15-44-41(49)53)30(19-25)47-39(51)36-34-33-29(20-27(43)21-31(33)46-36)37(24-7-10-26(42)11-8-24)50-22-45-35(38(34)50)23-5-3-2-4-6-23/h2-12,19-22,28,37,46H,13-18H2,1H3,(H,44,53)(H,47,51)
InChIKeyAYUVCHARIPGMFV-UHFFFAOYSA-N
MW760.68 g/mol
LogP7.99
Rot. Bonds7

About methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate

methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate (PubChem CID 71155490) has the molecular formula C41H35Cl2N7O4 and a molecular weight of 760.68 g/mol. Its IUPAC name is methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate
PubChem CID71155490
Molecular FormulaC41H35Cl2N7O4
Molecular Weight760.68 g/mol
Exact Mass759.21
IUPAC Namemethyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCNC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)c1
InChIInChI=1S/C41H35Cl2N7O4/c1-54-40(52)25-9-12-32(48-16-13-28(14-17-48)49-18-15-44-41(49)53)30(19-25)47-39(51)36-34-33-29(20-27(43)21-31(33)46-36)37(24-7-10-26(42)11-8-24)50-22-45-35(38(34)50)23-5-3-2-4-6-23/h2-12,19-22,28,37,46H,13-18H2,1H3,(H,44,53)(H,47,51)
InChIKeyAYUVCHARIPGMFV-UHFFFAOYSA-N
XLogP7.99
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.68
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate (CID 71155490) is methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(N3CCNC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate?
The InChIKey is AYUVCHARIPGMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35Cl2N7O4/c1-54-40(52)25-9-12-32(48-16-13-28(14-17-48)49-18-15-44-41(49)53)30(19-25)47-39(51)36-34-33-29(20-27(43)21-31(33)46-36)37(24-7-10-26(42)11-8-24)50-22-45-35(38(34)50)23-5-3-2-4-6-23/h2-12,19-22,28,37,46H,13-18H2,1H3,(H,44,53)(H,47,51).
What are the key properties of methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate?
methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate has a molecular weight of 760.68 g/mol, XLogP of 7.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 71155490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).