5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one

C28H39N3O4 — CID 170102807

IUPAC5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1NC(=O)CCC1N1Cc2cc(O[C@H]3CCC[C@@H]3N(C)CC3CCC(OC)CC3)ccc2C1=O
InChIInChI=1S/C28H39N3O4/c1-18-24(13-14-27(32)29-18)31-17-20-15-22(11-12-23(20)28(31)33)35-26-6-4-5-25(26)30(2)16-19-7-9-21(34-3)10-8-19/h11-12,15,19,21,24-26H,1,4-10,13-14,16-17H2,2-3H3,(H,29,32)/t19?,21?,24?,25-,26-/m0/s1
InChIKeyVGIAIRQARFDCEG-BLJGXBOMSA-N
MW481.64 g/mol
LogP3.87
Rot. Bonds7

About 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170102807) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID170102807
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1NC(=O)CCC1N1Cc2cc(O[C@H]3CCC[C@@H]3N(C)CC3CCC(OC)CC3)ccc2C1=O
InChIInChI=1S/C28H39N3O4/c1-18-24(13-14-27(32)29-18)31-17-20-15-22(11-12-23(20)28(31)33)35-26-6-4-5-25(26)30(2)16-19-7-9-21(34-3)10-8-19/h11-12,15,19,21,24-26H,1,4-10,13-14,16-17H2,2-3H3,(H,29,32)/t19?,21?,24?,25-,26-/m0/s1
InChIKeyVGIAIRQARFDCEG-BLJGXBOMSA-N
XLogP3.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

3-[6-[(1S,2S)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300168
5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159062333
5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 160778539
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848
3-[6-[(1S,2S)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175132705
5-[2-(2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170119348
3-[6-[(1R,2R)-2-[(3S)-3-methoxypyrrolidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300426
5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione
CID 170115052
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163911655
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170102807) is 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1NC(=O)CCC1N1Cc2cc(O[C@H]3CCC[C@@H]3N(C)CC3CCC(OC)CC3)ccc2C1=O.
What is the InChIKey of 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is VGIAIRQARFDCEG-BLJGXBOMSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18-24(13-14-27(32)29-18)31-17-20-15-22(11-12-23(20)28(31)33)35-26-6-4-5-25(26)30(2)16-19-7-9-21(34-3)10-8-19/h11-12,15,19,21,24-26H,1,4-10,13-14,16-17H2,2-3H3,(H,29,32)/t19?,21?,24?,25-,26-/m0/s1.
What are the key properties of 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 481.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-[(4-methoxycyclohexyl)methyl-methylamino]cyclopentyl]oxy-2-(2-methylidene-6-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170102807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).