6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C17H19N5O2 — CID 3165183

IUPAC6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCC(C)Nc1nc2nc3ccc(C)cn3c(=O)c2cc1C(N)=O
InChIInChI=1S/C17H19N5O2/c1-4-10(3)19-15-11(14(18)23)7-12-16(21-15)20-13-6-5-9(2)8-22(13)17(12)24/h5-8,10H,4H2,1-3H3,(H2,18,23)(H,19,21)
InChIKeyYGTVLXNEYMUFGC-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.86
Rot. Bonds4

About 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 3165183) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID3165183
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCC(C)Nc1nc2nc3ccc(C)cn3c(=O)c2cc1C(N)=O
InChIInChI=1S/C17H19N5O2/c1-4-10(3)19-15-11(14(18)23)7-12-16(21-15)20-13-6-5-9(2)8-22(13)17(12)24/h5-8,10H,4H2,1-3H3,(H2,18,23)(H,19,21)
InChIKeyYGTVLXNEYMUFGC-UHFFFAOYSA-N
XLogP1.86
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide with MolForge

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Related Compounds

N,13-dimethyl-2-oxo-6-(propylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3165168
6-amino-N-ethyl-13-methyl-2-oxo-7-propan-2-yl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6964112
13-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-[[(2S)-oxolan-2-yl]methylamino]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 92560454
7-hexyl-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3371462
N-[(2S)-1-methoxypropan-2-yl]-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 51507019
7-(furan-2-ylmethyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4160256
7-cyclopentyl-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 23804760
methyl 6-imino-13-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 1077494
6-imino-13-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-carbothioamide
CID 663750
2-butan-2-yl-6-methylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 115405211
7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98124408
7-butan-2-yl-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151507

Frequently Asked Questions

What is the IUPAC name of 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The IUPAC name of 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 3165183) is 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.
What is the SMILES notation for 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The canonical SMILES for 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCC(C)Nc1nc2nc3ccc(C)cn3c(=O)c2cc1C(N)=O.
What is the InChIKey of 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is YGTVLXNEYMUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-4-10(3)19-15-11(14(18)23)7-12-16(21-15)20-13-6-5-9(2)8-22(13)17(12)24/h5-8,10H,4H2,1-3H3,(H2,18,23)(H,19,21).
What are the key properties of 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butan-2-ylamino)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 3165183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).