methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate

C36H30N4O5 — CID 167154652

IUPACmethyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
SMILESCCCCc1cccc(CCNC(=O)c2ccc3c4ncc5c6c(ccc(c7ncc(C(=O)OC)c2c37)c64)C(=O)N(C)C5=O)c1
InChIInChI=1S/C36H30N4O5/c1-4-5-7-19-8-6-9-20(16-19)14-15-37-33(41)23-12-10-21-29-27(23)26(36(44)45-3)18-39-31(29)22-11-13-24-28-25(17-38-32(21)30(22)28)35(43)40(2)34(24)42/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,37,41)
InChIKeyKJMCPEIIINMCIM-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.85
Rot. Bonds8

About methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate

methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate (PubChem CID 167154652) has the molecular formula C36H30N4O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
PubChem CID167154652
Molecular FormulaC36H30N4O5
Molecular Weight598.66 g/mol
Exact Mass598.22
IUPAC Namemethyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
SMILESCCCCc1cccc(CCNC(=O)c2ccc3c4ncc5c6c(ccc(c7ncc(C(=O)OC)c2c37)c64)C(=O)N(C)C5=O)c1
InChIInChI=1S/C36H30N4O5/c1-4-5-7-19-8-6-9-20(16-19)14-15-37-33(41)23-12-10-21-29-27(23)26(36(44)45-3)18-39-31(29)22-11-13-24-28-25(17-38-32(21)30(22)28)35(43)40(2)34(24)42/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,37,41)
InChIKeyKJMCPEIIINMCIM-UHFFFAOYSA-N
XLogP5.85
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate with MolForge

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Related Compounds

methyl 16-octyl-15,17-dioxo-7-(2-phenylethylcarbamoyl)-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
CID 164811870
7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 163898889
4,8-bis(2-phenylethylcarbamoyl)naphthalene-1,5-dicarboxylic acid;6,13-bis(2-phenylethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane
CID 161329576
7-methyl-2-(4-methylcyclohexyl)-N-[2-(3-methylphenyl)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxamide
CID 58526853
5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
CID 167154319
1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
CID 66810029
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate
CID 102614811
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
bis(7-methyl-18-pentyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone);pentane
CID 158650735
N-[2-(3-methoxyphenyl)ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 91554312
5-(butylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109272575

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate?
The IUPAC name of methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate (CID 167154652) is methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate.
What is the SMILES notation for methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate?
The canonical SMILES for methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate is CCCCc1cccc(CCNC(=O)c2ccc3c4ncc5c6c(ccc(c7ncc(C(=O)OC)c2c37)c64)C(=O)N(C)C5=O)c1.
What is the InChIKey of methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate?
The InChIKey is KJMCPEIIINMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O5/c1-4-5-7-19-8-6-9-20(16-19)14-15-37-33(41)23-12-10-21-29-27(23)26(36(44)45-3)18-39-31(29)22-11-13-24-28-25(17-38-32(21)30(22)28)35(43)40(2)34(24)42/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,37,41).
What are the key properties of methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate?
methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate has a molecular weight of 598.66 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-butylphenyl)ethylcarbamoyl]-16-methyl-15,17-dioxo-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate is sourced from PubChem (CID 167154652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).