6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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

C29H34N6O4 — CID 4264319

IUPAC6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChIInChI=1S/C29H34N6O4/c1-20-5-3-13-35-26(20)32-27-24(29(35)37)19-23(25(30)34(27)14-4-12-33-15-17-39-18-16-33)28(36)31-11-10-21-6-8-22(38-2)9-7-21/h3,5-9,13,19,30H,4,10-12,14-18H2,1-2H3,(H,31,36)/b30-25+
InChIKeyDSGXRDCOIHRDKH-QCWLDUFUSA-N
MW530.63 g/mol
LogP2.14
Rot. Bonds9

About 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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]-11-methyl-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 4264319) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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]-11-methyl-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 CID4264319
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChIInChI=1S/C29H34N6O4/c1-20-5-3-13-35-26(20)32-27-24(29(35)37)19-23(25(30)34(27)14-4-12-33-15-17-39-18-16-33)28(36)31-11-10-21-6-8-22(38-2)9-7-21/h3,5-9,13,19,30H,4,10-12,14-18H2,1-2H3,(H,31,36)/b30-25+
InChIKeyDSGXRDCOIHRDKH-QCWLDUFUSA-N
XLogP2.14
TPSA113.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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]-11-methyl-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 4264319) is 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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]-11-methyl-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]-11-methyl-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)n3cccc(C)c3nc2n1CCCN1CCOCC1.
What is the InChIKey of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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 DSGXRDCOIHRDKH-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-20-5-3-13-35-26(20)32-27-24(29(35)37)19-23(25(30)34(27)14-4-12-33-15-17-39-18-16-33)28(36)31-11-10-21-6-8-22(38-2)9-7-21/h3,5-9,13,19,30H,4,10-12,14-18H2,1-2H3,(H,31,36)/b30-25+.
What are the key properties of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-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]-11-methyl-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 530.63 g/mol, XLogP of 2.14, 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]-11-methyl-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 4264319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).