methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate

C43H39Cl3N8O4 — CID 71155437

IUPACmethyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(N(N)C(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C43H39Cl3N8O4/c1-58-42(56)25-9-12-33(51-17-13-28(14-18-51)49-43(57)52-15-5-6-16-52)34(19-25)54(47)41(55)38-36-35-30(20-27(45)22-32(35)50-38)39(29-11-10-26(44)21-31(29)46)53-23-48-37(40(36)53)24-7-3-2-4-8-24/h2-4,7-12,19-23,28,39,50H,5-6,13-18,47H2,1H3,(H,49,57)/t39-/m1/s1
InChIKeyHWFYNVRTUNMRKK-LDLOPFEMSA-N
MW838.20 g/mol
LogP8.69
Rot. Bonds7

About methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate

methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate (PubChem CID 71155437) has the molecular formula C43H39Cl3N8O4 and a molecular weight of 838.20 g/mol. Its IUPAC name is methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
PubChem CID71155437
Molecular FormulaC43H39Cl3N8O4
Molecular Weight838.20 g/mol
Exact Mass836.22
IUPAC Namemethyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(N(N)C(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C43H39Cl3N8O4/c1-58-42(56)25-9-12-33(51-17-13-28(14-18-51)49-43(57)52-15-5-6-16-52)34(19-25)54(47)41(55)38-36-35-30(20-27(45)22-32(35)50-38)39(29-11-10-26(44)21-31(29)46)53-23-48-37(40(36)53)24-7-3-2-4-8-24/h2-4,7-12,19-23,28,39,50H,5-6,13-18,47H2,1H3,(H,49,57)/t39-/m1/s1
InChIKeyHWFYNVRTUNMRKK-LDLOPFEMSA-N
XLogP8.69
TPSA141.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.20
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate (CID 71155437) is methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(N(N)C(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
The InChIKey is HWFYNVRTUNMRKK-LDLOPFEMSA-N. The full InChI is InChI=1S/C43H39Cl3N8O4/c1-58-42(56)25-9-12-33(51-17-13-28(14-18-51)49-43(57)52-15-5-6-16-52)34(19-25)54(47)41(55)38-36-35-30(20-27(45)22-32(35)50-38)39(29-11-10-26(44)21-31(29)46)53-23-48-37(40(36)53)24-7-3-2-4-8-24/h2-4,7-12,19-23,28,39,50H,5-6,13-18,47H2,1H3,(H,49,57)/t39-/m1/s1.
What are the key properties of methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate has a molecular weight of 838.20 g/mol, XLogP of 8.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-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-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate is sourced from PubChem (CID 71155437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).