3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27N5O3 — CID 166795010

IUPAC3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN/C(=C\NCc1ccnc2ccccc12)CCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H27N5O3/c28-19(15-29-14-18-12-13-30-23-7-2-1-5-20(18)23)9-8-17-4-3-6-21-22(17)16-32(27(21)35)24-10-11-25(33)31-26(24)34/h1-7,12-13,15,24,29H,8-11,14,16,28H2,(H,31,33,34)/b19-15-
InChIKeyDAGKNBVCBPOYDL-CYVLTUHYSA-N
MW469.55 g/mol
LogP2.52
Rot. Bonds7

About 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166795010) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166795010
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN/C(=C\NCc1ccnc2ccccc12)CCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H27N5O3/c28-19(15-29-14-18-12-13-30-23-7-2-1-5-20(18)23)9-8-17-4-3-6-21-22(17)16-32(27(21)35)24-10-11-25(33)31-26(24)34/h1-7,12-13,15,24,29H,8-11,14,16,28H2,(H,31,33,34)/b19-15-
InChIKeyDAGKNBVCBPOYDL-CYVLTUHYSA-N
XLogP2.52
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate
CID 163808810
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166795010) is 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N/C(=C\NCc1ccnc2ccccc12)CCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DAGKNBVCBPOYDL-CYVLTUHYSA-N. The full InChI is InChI=1S/C27H27N5O3/c28-19(15-29-14-18-12-13-30-23-7-2-1-5-20(18)23)9-8-17-4-3-6-21-22(17)16-32(27(21)35)24-10-11-25(33)31-26(24)34/h1-7,12-13,15,24,29H,8-11,14,16,28H2,(H,31,33,34)/b19-15-.
What are the key properties of 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 469.55 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(Z)-3-amino-4-(quinolin-4-ylmethylamino)but-3-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166795010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).