6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C28H32N6O4 — CID 4307096

IUPAC6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C28H32N6O4/c1-37-21-8-6-20(7-9-21)10-11-30-27(35)22-19-23-26(31-24-5-2-3-13-33(24)28(23)36)34(25(22)29)14-4-12-32-15-17-38-18-16-32/h2-3,5-9,13,19,29H,4,10-12,14-18H2,1H3,(H,30,35)/b29-25+
InChIKeyGKQOJHRYHPPXOB-XLVZBRSZSA-N
MW516.60 g/mol
LogP1.83
Rot. Bonds9

About 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 4307096) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID4307096
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C28H32N6O4/c1-37-21-8-6-20(7-9-21)10-11-30-27(35)22-19-23-26(31-24-5-2-3-13-33(24)28(23)36)34(25(22)29)14-4-12-32-15-17-38-18-16-32/h2-3,5-9,13,19,29H,4,10-12,14-18H2,1H3,(H,30,35)/b29-25+
InChIKeyGKQOJHRYHPPXOB-XLVZBRSZSA-N
XLogP1.83
TPSA113.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.83
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 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 4307096) is 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1.
What is the InChIKey of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is GKQOJHRYHPPXOB-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-37-21-8-6-20(7-9-21)10-11-30-27(35)22-19-23-26(31-24-5-2-3-13-33(24)28(23)36)34(25(22)29)14-4-12-32-15-17-38-18-16-32/h2-3,5-9,13,19,29H,4,10-12,14-18H2,1H3,(H,30,35)/b29-25+.
What are the key properties of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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 516.60 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-morpholin-4-ylpropyl)-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 4307096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).