2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one

C23H30N2O2 — CID 25246453

IUPAC2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)C(NC2CCCc3ccccc32)N1CC1CCCO1
InChIInChI=1S/C23H30N2O2/c26-23-20-12-4-3-11-19(20)22(25(23)15-17-9-6-14-27-17)24-21-13-5-8-16-7-1-2-10-18(16)21/h1-2,7,10,17,21-22,24H,3-6,8-9,11-15H2
InChIKeyPTPLPMIEMQNNNC-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.87
Rot. Bonds4

About 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 25246453) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID25246453
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)C(NC2CCCc3ccccc32)N1CC1CCCO1
InChIInChI=1S/C23H30N2O2/c26-23-20-12-4-3-11-19(20)22(25(23)15-17-9-6-14-27-17)24-21-13-5-8-16-7-1-2-10-18(16)21/h1-2,7,10,17,21-22,24H,3-6,8-9,11-15H2
InChIKeyPTPLPMIEMQNNNC-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,4-dimethyl-1-propyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2H-pyrrol-5-one
CID 31021538
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
N-[2-(oxolan-2-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 54917499
2-(oxolan-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 55243439
(3R)-3-(aminomethyl)-2-[[(2R)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 125450679
2-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 63247062
2-morpholin-2-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119674471
N-(2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 43745571
4-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
CID 65167319
(4E)-5-(2-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645147
N-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43095434
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]morpholine-4-carboxamide
CID 40653878

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 25246453) is 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one is O=C1C2=C(CCCC2)C(NC2CCCc3ccccc32)N1CC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is PTPLPMIEMQNNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-23-20-12-4-3-11-19(20)22(25(23)15-17-9-6-14-27-17)24-21-13-5-8-16-7-1-2-10-18(16)21/h1-2,7,10,17,21-22,24H,3-6,8-9,11-15H2.
What are the key properties of 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 25246453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).