6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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

C26H35N7O4 — CID 4636986

IUPAC6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H35N7O4/c1-19-4-2-7-33-23(19)29-24-21(26(33)35)18-20(25(34)28-5-9-31-12-16-37-17-13-31)22(27)32(24)8-3-6-30-10-14-36-15-11-30/h2,4,7,18,27H,3,5-6,8-17H2,1H3,(H,28,34)/b27-22+
InChIKeyOGSLNTFMYHJYMI-HPNDGRJYSA-N
MW509.61 g/mol
LogP0.22
Rot. Bonds8

About 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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-11-methyl-N-(2-morpholin-4-ylethyl)-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 4636986) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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-11-methyl-N-(2-morpholin-4-ylethyl)-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 CID4636986
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Name6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H35N7O4/c1-19-4-2-7-33-23(19)29-24-21(26(33)35)18-20(25(34)28-5-9-31-12-16-37-17-13-31)22(27)32(24)8-3-6-30-10-14-36-15-11-30/h2,4,7,18,27H,3,5-6,8-17H2,1H3,(H,28,34)/b27-22+
InChIKeyOGSLNTFMYHJYMI-HPNDGRJYSA-N
XLogP0.22
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-11-methyl-N-(2-morpholin-4-ylethyl)-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-11-methyl-N-(2-morpholin-4-ylethyl)-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 4636986) is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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-11-methyl-N-(2-morpholin-4-ylethyl)-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-11-methyl-N-(2-morpholin-4-ylethyl)-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CCCN1CCOCC1.
What is the InChIKey of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 OGSLNTFMYHJYMI-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-19-4-2-7-33-23(19)29-24-21(26(33)35)18-20(25(34)28-5-9-31-12-16-37-17-13-31)22(27)32(24)8-3-6-30-10-14-36-15-11-30/h2,4,7,18,27H,3,5-6,8-17H2,1H3,(H,28,34)/b27-22+.
What are the key properties of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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-11-methyl-N-(2-morpholin-4-ylethyl)-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 509.61 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 4636986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).