3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide

C28H26N6O4 — CID 162528859

IUPAC3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cc(OC)cc(C(=O)NC)c5)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C28H26N6O4/c1-14(26(30)35)12-34-13-21-19(5-6-22(29)24(21)28(34)37)15-4-7-23-20(11-15)25(33-32-23)16-8-17(27(36)31-2)10-18(9-16)38-3/h4-11H,1,12-13,29H2,2-3H3,(H2,30,35)(H,31,36)(H,32,33)
InChIKeyCFDZSIDOOGCOOV-UHFFFAOYSA-N
MW510.55 g/mol
LogP2.84
Rot. Bonds7

About 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide

3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide (PubChem CID 162528859) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
PubChem CID162528859
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cc(OC)cc(C(=O)NC)c5)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C28H26N6O4/c1-14(26(30)35)12-34-13-21-19(5-6-22(29)24(21)28(34)37)15-4-7-23-20(11-15)25(33-32-23)16-8-17(27(36)31-2)10-18(9-16)38-3/h4-11H,1,12-13,29H2,2-3H3,(H2,30,35)(H,31,36)(H,32,33)
InChIKeyCFDZSIDOOGCOOV-UHFFFAOYSA-N
XLogP2.84
TPSA156.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide (CID 162528859) is 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide is C=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cc(OC)cc(C(=O)NC)c5)c4c3)ccc(N)c2C1=O)C(N)=O.
What is the InChIKey of 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide?
The InChIKey is CFDZSIDOOGCOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-14(26(30)35)12-34-13-21-19(5-6-22(29)24(21)28(34)37)15-4-7-23-20(11-15)25(33-32-23)16-8-17(27(36)31-2)10-18(9-16)38-3/h4-11H,1,12-13,29H2,2-3H3,(H2,30,35)(H,31,36)(H,32,33).
What are the key properties of 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide?
3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide has a molecular weight of 510.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 162528859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).