3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

C20H28N2O3 — CID 97139078

IUPAC3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCC(C)=CC[C@@]1(CO)CCCN(C(=O)c2cc3c([nH]c2=O)CCC3)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)7-9-20(13-23)8-4-10-22(12-20)19(25)16-11-15-5-3-6-17(15)21-18(16)24/h7,11,23H,3-6,8-10,12-13H2,1-2H3,(H,21,24)/t20-/m0/s1
InChIKeyBVBURFHDMDJCLM-FQEVSTJZSA-N
MW344.46 g/mol
LogP2.43
Rot. Bonds4

About 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (PubChem CID 97139078) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
PubChem CID97139078
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCC(C)=CC[C@@]1(CO)CCCN(C(=O)c2cc3c([nH]c2=O)CCC3)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)7-9-20(13-23)8-4-10-22(12-20)19(25)16-11-15-5-3-6-17(15)21-18(16)24/h7,11,23H,3-6,8-10,12-13H2,1-2H3,(H,21,24)/t20-/m0/s1
InChIKeyBVBURFHDMDJCLM-FQEVSTJZSA-N
XLogP2.43
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97133437
3-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70748709
1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 72907139
[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97115250
3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 166284807
(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95712680
5-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 97153305
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride
CID 120814125
3-[3-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 167748261
3-(1,4-diazepane-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119418144
2-(2-morpholin-4-ylethyl)-7-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175640827
(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125011136

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (CID 97139078) is 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2cc3c([nH]c2=O)CCC3)C1.
What is the InChIKey of 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The InChIKey is BVBURFHDMDJCLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)7-9-20(13-23)8-4-10-22(12-20)19(25)16-11-15-5-3-6-17(15)21-18(16)24/h7,11,23H,3-6,8-10,12-13H2,1-2H3,(H,21,24)/t20-/m0/s1.
What are the key properties of 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one has a molecular weight of 344.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 97139078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).