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

C28H29N7O4 — CID 58041950

IUPAC(5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(c2n[nH]c3cc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)ccc23)CC1
InChIInChI=1S/C28H29N7O4/c1-3-33-10-12-34(13-11-33)24-21-7-4-18(14-23(21)31-32-24)8-9-28(26(37)29-27(38)30-28)17-35-16-19-5-6-20(39-2)15-22(19)25(35)36/h4-7,14-15H,3,10-13,16-17H2,1-2H3,(H,31,32)(H2,29,30,37,38)/t28-/m1/s1
InChIKeyZLMBQXBPWAMCGZ-MUUNZHRXSA-N
MW527.59 g/mol
LogP1.30
Rot. Bonds5

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

(5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58041950) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58041950
Molecular FormulaC28H29N7O4
Molecular Weight527.59 g/mol
Exact Mass527.23
IUPAC Name(5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(c2n[nH]c3cc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)ccc23)CC1
InChIInChI=1S/C28H29N7O4/c1-3-33-10-12-34(13-11-33)24-21-7-4-18(14-23(21)31-32-24)8-9-28(26(37)29-27(38)30-28)17-35-16-19-5-6-20(39-2)15-22(19)25(35)36/h4-7,14-15H,3,10-13,16-17H2,1-2H3,(H,31,32)(H2,29,30,37,38)/t28-/m1/s1
InChIKeyZLMBQXBPWAMCGZ-MUUNZHRXSA-N
XLogP1.30
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 51.30
H-Bond Donors ≤ 53
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-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58041950) is (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(c2n[nH]c3cc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)ccc23)CC1.
What is the InChIKey of (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is ZLMBQXBPWAMCGZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-3-33-10-12-34(13-11-33)24-21-7-4-18(14-23(21)31-32-24)8-9-28(26(37)29-27(38)30-28)17-35-16-19-5-6-20(39-2)15-22(19)25(35)36/h4-7,14-15H,3,10-13,16-17H2,1-2H3,(H,31,32)(H2,29,30,37,38)/t28-/m1/s1.
What are the key properties of (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 527.59 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).