6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C21H27N5O2 — CID 18822470

IUPAC6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-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)cc2c(=O)n3cccc(C)c3nc2n1CCCCC
InChIInChI=1S/C21H27N5O2/c1-5-6-7-10-25-17(22)15(20(27)23-13(2)3)12-16-19(25)24-18-14(4)9-8-11-26(18)21(16)28/h8-9,11-13,22H,5-7,10H2,1-4H3,(H,23,27)/b22-17+
InChIKeyXRASQZGQNJQHEI-OQKWZONESA-N
MW381.48 g/mol
LogP2.77
Rot. Bonds6

About 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822470) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-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-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID18822470
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-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)cc2c(=O)n3cccc(C)c3nc2n1CCCCC
InChIInChI=1S/C21H27N5O2/c1-5-6-7-10-25-17(22)15(20(27)23-13(2)3)12-16-19(25)24-18-14(4)9-8-11-26(18)21(16)28/h8-9,11-13,22H,5-7,10H2,1-4H3,(H,23,27)/b22-17+
InChIKeyXRASQZGQNJQHEI-OQKWZONESA-N
XLogP2.77
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822037
N-heptyl-6-imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822617
7-benzyl-6-imino-11-methyl-2-oxo-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3743585
6-imino-11-methyl-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 98125198
6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822461
N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3721554
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822547
N-tert-butyl-7-(3-ethoxypropyl)-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 18822610
N-hexyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822548
N-benzyl-6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151449
6-imino-11-methyl-5-(4-methylpiperidine-1-carbonyl)-7-octyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 18822485
N-heptyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822522

Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-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-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822470) is 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-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-2-oxo-7-pentyl-N-propan-2-yl-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-2-oxo-7-pentyl-N-propan-2-yl-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)cc2c(=O)n3cccc(C)c3nc2n1CCCCC.
What is the InChIKey of 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is XRASQZGQNJQHEI-OQKWZONESA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-6-7-10-25-17(22)15(20(27)23-13(2)3)12-16-19(25)24-18-14(4)9-8-11-26(18)21(16)28/h8-9,11-13,22H,5-7,10H2,1-4H3,(H,23,27)/b22-17+.
What are the key properties of 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18822470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).