(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H30N6O4 — CID 46199154

IUPAC(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C27H30N6O4/c1-3-31-10-12-32(13-11-31)17-21-6-4-19(15-28-21)8-9-27(25(35)29-26(36)30-27)18-33-16-20-5-7-22(37-2)14-23(20)24(33)34/h4-7,14-15H,3,10-13,16-18H2,1-2H3,(H2,29,30,35,36)/t27-/m1/s1
InChIKeyBHYQQGWCRAFAQI-HHHXNRCGSA-N
MW502.58 g/mol
LogP0.81
Rot. Bonds6

About (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199154) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199154
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C27H30N6O4/c1-3-31-10-12-32(13-11-31)17-21-6-4-19(15-28-21)8-9-27(25(35)29-26(36)30-27)18-33-16-20-5-7-22(37-2)14-23(20)24(33)34/h4-7,14-15H,3,10-13,16-18H2,1-2H3,(H2,29,30,35,36)/t27-/m1/s1
InChIKeyBHYQQGWCRAFAQI-HHHXNRCGSA-N
XLogP0.81
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199154) is (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1.
What is the InChIKey of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is BHYQQGWCRAFAQI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-3-31-10-12-32(13-11-31)17-21-6-4-19(15-28-21)8-9-27(25(35)29-26(36)30-27)18-33-16-20-5-7-22(37-2)14-23(20)24(33)34/h4-7,14-15H,3,10-13,16-18H2,1-2H3,(H2,29,30,35,36)/t27-/m1/s1.
What are the key properties of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 502.58 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).