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

C26H27N7O4 — CID 46200565

IUPAC(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4CCN(C)C)NC(=O)NC1=O)C2
InChIInChI=1S/C26H27N7O4/c1-31(2)10-11-33-21-7-4-16(12-20(21)22(27)30-33)8-9-26(24(35)28-25(36)29-26)15-32-14-17-5-6-18(37-3)13-19(17)23(32)34/h4-7,12-13H,10-11,14-15H2,1-3H3,(H2,27,30)(H2,28,29,35,36)/t26-/m1/s1
InChIKeyHANQVDCLBVUIGH-AREMUKBSSA-N
MW501.55 g/mol
LogP0.77
Rot. Bonds6

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

(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200565) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46200565
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4CCN(C)C)NC(=O)NC1=O)C2
InChIInChI=1S/C26H27N7O4/c1-31(2)10-11-33-21-7-4-16(12-20(21)22(27)30-33)8-9-26(24(35)28-25(36)29-26)15-32-14-17-5-6-18(37-3)13-19(17)23(32)34/h4-7,12-13H,10-11,14-15H2,1-3H3,(H2,27,30)(H2,28,29,35,36)/t26-/m1/s1
InChIKeyHANQVDCLBVUIGH-AREMUKBSSA-N
XLogP0.77
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200565) is (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-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-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4CCN(C)C)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is HANQVDCLBVUIGH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-31(2)10-11-33-21-7-4-16(12-20(21)22(27)30-33)8-9-26(24(35)28-25(36)29-26)15-32-14-17-5-6-18(37-3)13-19(17)23(32)34/h4-7,12-13H,10-11,14-15H2,1-3H3,(H2,27,30)(H2,28,29,35,36)/t26-/m1/s1.
What are the key properties of (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 501.55 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).