1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C17H26N4O — CID 98756572

IUPAC1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCC[C@@H]1C[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H26N4O/c22-17(5-7-20-12-18-11-19-20)21-6-1-2-16(21)10-15-9-13-3-4-14(15)8-13/h11-16H,1-10H2/t13-,14-,15-,16+/m0/s1
InChIKeySTXQSMQZUZULNE-YHUYYLMFSA-N
MW302.42 g/mol
LogP2.49
Rot. Bonds5

About 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 98756572) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID98756572
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCC[C@@H]1C[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H26N4O/c22-17(5-7-20-12-18-11-19-20)21-6-1-2-16(21)10-15-9-13-3-4-14(15)8-13/h11-16H,1-10H2/t13-,14-,15-,16+/m0/s1
InChIKeySTXQSMQZUZULNE-YHUYYLMFSA-N
XLogP2.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
1-[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 98756563
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 119766483
N-[3-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 98756584
1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96579347
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119766494
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119766501
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]ethanone
CID 119766487
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119766499
1-[(3S)-3-(oxan-4-ylmethyl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 164634429
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 98756572) is 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CCC[C@@H]1C[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is STXQSMQZUZULNE-YHUYYLMFSA-N. The full InChI is InChI=1S/C17H26N4O/c22-17(5-7-20-12-18-11-19-20)21-6-1-2-16(21)10-15-9-13-3-4-14(15)8-13/h11-16H,1-10H2/t13-,14-,15-,16+/m0/s1.
What are the key properties of 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 98756572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).