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

C22H28N6O3 — CID 5157925

IUPACN-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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)NC(C)(C)C)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)25-20(29)15-14-16-19(24-17-6-4-5-7-27(17)21(16)30)28(18(15)23)9-8-26-10-12-31-13-11-26/h4-7,14,23H,8-13H2,1-3H3,(H,25,29)/b23-18+
InChIKeyIDJQGGREXDMRMJ-PTGBLXJZSA-N
MW424.51 g/mol
LogP0.99
Rot. Bonds4

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

N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 5157925) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID5157925
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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)NC(C)(C)C)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)25-20(29)15-14-16-19(24-17-6-4-5-7-27(17)21(16)30)28(18(15)23)9-8-26-10-12-31-13-11-26/h4-7,14,23H,8-13H2,1-3H3,(H,25,29)/b23-18+
InChIKeyIDJQGGREXDMRMJ-PTGBLXJZSA-N
XLogP0.99
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3678081
N-tert-butyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822423
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3653933
N-tert-butyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822384
6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077461
7-hexyl-6-imino-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3368681
N-ethyl-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5065713
6-imino-2-oxo-N-[(1S)-1-phenylethyl]-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077512
6-imino-2-oxo-N-(1-phenylethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151369
6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5178111
6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077510
methyl 7-(2-hydroxyethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 906153

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 5157925) is N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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)NC(C)(C)C)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1.
What is the InChIKey of N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is IDJQGGREXDMRMJ-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,3)25-20(29)15-14-16-19(24-17-6-4-5-7-27(17)21(16)30)28(18(15)23)9-8-26-10-12-31-13-11-26/h4-7,14,23H,8-13H2,1-3H3,(H,25,29)/b23-18+.
What are the key properties of N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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 424.51 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-imino-7-(2-morpholin-4-ylethyl)-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 5157925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).