[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone

C16H26N4O — CID 97080819

IUPAC[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2CC[C@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C16H26N4O/c1-12(2)7-9-19-11-14(17-18-19)16(21)20-10-8-13-5-3-4-6-15(13)20/h11-13,15H,3-10H2,1-2H3/t13-,15-/m1/s1
InChIKeySFHPOVBXOABNLE-UKRRQHHQSA-N
MW290.41 g/mol
LogP2.73
Rot. Bonds4

About [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone

[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (PubChem CID 97080819) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
PubChem CID97080819
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2CC[C@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C16H26N4O/c1-12(2)7-9-19-11-14(17-18-19)16(21)20-10-8-13-5-3-4-6-15(13)20/h11-13,15H,3-10H2,1-2H3/t13-,15-/m1/s1
InChIKeySFHPOVBXOABNLE-UKRRQHHQSA-N
XLogP2.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119648925
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589213
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 128983112
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone
CID 119047862
2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid
CID 66290841

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The IUPAC name of [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (CID 97080819) is [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The canonical SMILES for [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone is CC(C)CCn1cc(C(=O)N2CC[C@H]3CCCC[C@H]32)nn1.
What is the InChIKey of [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The InChIKey is SFHPOVBXOABNLE-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(2)7-9-19-11-14(17-18-19)16(21)20-10-8-13-5-3-4-6-15(13)20/h11-13,15H,3-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone is sourced from PubChem (CID 97080819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).