N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C28H27N5O5 — CID 3265869

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C28H27N5O5/c1-17-6-4-12-32-25(17)31-26-21(28(32)35)15-20(24(29)33(26)16-19-7-5-13-38-19)27(34)30-11-10-18-8-9-22(36-2)23(14-18)37-3/h4-9,12-15,29H,10-11,16H2,1-3H3,(H,30,34)/b29-24+
InChIKeyAPKOQCUSZOFHDO-RMLRFSFXSA-N
MW513.55 g/mol
LogP3.07
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3265869) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3265869
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C28H27N5O5/c1-17-6-4-12-32-25(17)31-26-21(28(32)35)15-20(24(29)33(26)16-19-7-5-13-38-19)27(34)30-11-10-18-8-9-22(36-2)23(14-18)37-3/h4-9,12-15,29H,10-11,16H2,1-3H3,(H,30,34)/b29-24+
InChIKeyAPKOQCUSZOFHDO-RMLRFSFXSA-N
XLogP3.07
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3265869) is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is APKOQCUSZOFHDO-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-17-6-4-12-32-25(17)31-26-21(28(32)35)15-20(24(29)33(26)16-19-7-5-13-38-19)27(34)30-11-10-18-8-9-22(36-2)23(14-18)37-3/h4-9,12-15,29H,10-11,16H2,1-3H3,(H,30,34)/b29-24+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3265869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).