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

C27H37N3O4 — CID 159062333

IUPAC5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4NCC4CCC(OC)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H37N3O4/c1-17-6-13-24(26(31)29-17)30-16-19-14-21(11-12-22(19)27(30)32)34-25-5-3-4-23(25)28-15-18-7-9-20(33-2)10-8-18/h11-12,14,18,20,23-25,28H,1,3-10,13,15-16H2,2H3,(H,29,31)/t18?,20?,23-,24?,25-/m1/s1
InChIKeyJYPXRQAALIMNQM-BLQIDITDSA-N
MW467.61 g/mol
LogP3.53
Rot. Bonds7

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

5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 159062333) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID159062333
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4NCC4CCC(OC)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H37N3O4/c1-17-6-13-24(26(31)29-17)30-16-19-14-21(11-12-22(19)27(30)32)34-25-5-3-4-23(25)28-15-18-7-9-20(33-2)10-8-18/h11-12,14,18,20,23-25,28H,1,3-10,13,15-16H2,2H3,(H,29,31)/t18?,20?,23-,24?,25-/m1/s1
InChIKeyJYPXRQAALIMNQM-BLQIDITDSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-[6-[(1S,2S)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300168
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 158947814
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one
CID 162062855
5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 162225975
5-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 153245795
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 162234827
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 162234825
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(pyrimidin-5-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158037802
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300403
5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161146446
5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 160778539
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(pyridin-3-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158076784

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 159062333) is 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4NCC4CCC(OC)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is JYPXRQAALIMNQM-BLQIDITDSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-17-6-13-24(26(31)29-17)30-16-19-14-21(11-12-22(19)27(30)32)34-25-5-3-4-23(25)28-15-18-7-9-20(33-2)10-8-18/h11-12,14,18,20,23-25,28H,1,3-10,13,15-16H2,2H3,(H,29,31)/t18?,20?,23-,24?,25-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 467.61 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159062333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).