(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C13H19N3O — CID 143252513

IUPAC(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCCCCC[C@H]1[C@@H]2Cc3c(C(N)=O)n[nH]c3[C@H]12
InChIInChI=1S/C13H19N3O/c1-2-3-4-5-7-8-6-9-11(10(7)8)15-16-12(9)13(14)17/h7-8,10H,2-6H2,1H3,(H2,14,17)(H,15,16)/t7-,8-,10+/m0/s1
InChIKeyQENUJKDNLGXVCU-OYNCUSHFSA-N
MW233.31 g/mol
LogP1.97
Rot. Bonds5

About (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 143252513) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID143252513
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCCCCC[C@H]1[C@@H]2Cc3c(C(N)=O)n[nH]c3[C@H]12
InChIInChI=1S/C13H19N3O/c1-2-3-4-5-7-8-6-9-11(10(7)8)15-16-12(9)13(14)17/h7-8,10H,2-6H2,1H3,(H2,14,17)(H,15,16)/t7-,8-,10+/m0/s1
InChIKeyQENUJKDNLGXVCU-OYNCUSHFSA-N
XLogP1.97
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-3-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57412217
(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 143252403
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 158488978
(2S,3S,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 161073626
3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11535799
1-(3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone;1-(7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl)ethanone;1-(8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone;1-(3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone;3,3-dimethyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene;3-ethyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene;1-(3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone;1-[3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]ethanone;3-methyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene;1-(3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone;3-propyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene;7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 159572328
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CID 65373285
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CID 22131475
(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
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CID 65375951
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 143252513) is (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CCCCC[C@H]1[C@@H]2Cc3c(C(N)=O)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is QENUJKDNLGXVCU-OYNCUSHFSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-3-4-5-7-8-6-9-11(10(7)8)15-16-12(9)13(14)17/h7-8,10H,2-6H2,1H3,(H2,14,17)(H,15,16)/t7-,8-,10+/m0/s1.
What are the key properties of (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 233.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 143252513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).