2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

C26H35N3O4 — CID 42372193

IUPAC2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)c2C(=O)N1C1CCCCCC1
InChIInChI=1S/C26H35N3O4/c30-17-20-9-6-14-28(20)24(31)18-12-15-27(16-13-18)22-11-5-10-21-23(22)26(33)29(25(21)32)19-7-3-1-2-4-8-19/h5,10-11,18-20,30H,1-4,6-9,12-17H2/t20-/m0/s1
InChIKeyXPORHOSLSAQTRK-FQEVSTJZSA-N
MW453.58 g/mol
LogP3.21
Rot. Bonds4

About 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 42372193) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID42372193
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)c2C(=O)N1C1CCCCCC1
InChIInChI=1S/C26H35N3O4/c30-17-20-9-6-14-28(20)24(31)18-12-15-27(16-13-18)22-11-5-10-21-23(22)26(33)29(25(21)32)19-7-3-1-2-4-8-19/h5,10-11,18-20,30H,1-4,6-9,12-17H2/t20-/m0/s1
InChIKeyXPORHOSLSAQTRK-FQEVSTJZSA-N
XLogP3.21
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42172001
2-cyclohexyl-4-piperidin-1-ylisoindole-1,3-dione
CID 139204663
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
2,3-dihydro-1H-inden-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 106893221
1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 42246773
(3R)-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42424487
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 167431824
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 66261063
[4-(aminomethyl)cyclohexyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 104963820

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (CID 42372193) is 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is O=C1c2cccc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)c2C(=O)N1C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is XPORHOSLSAQTRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N3O4/c30-17-20-9-6-14-28(20)24(31)18-12-15-27(16-13-18)22-11-5-10-21-23(22)26(33)29(25(21)32)19-7-3-1-2-4-8-19/h5,10-11,18-20,30H,1-4,6-9,12-17H2/t20-/m0/s1.
What are the key properties of 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 453.58 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42372193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).