N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide

C48H41N7O6 — CID 134413175

IUPACN-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC(N2Cc3cc(C(=O)NCc4ccc(-c5cc(O)cc6ccccc56)c5c4C(=O)N(C4CN(C(=O)C=C)C4)C5)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C48H41N7O6/c1-4-42(57)52-21-30(22-52)54-20-29-15-38(37(17-35(29)47(54)60)44-26(3)10-13-41-39(44)19-50-51-41)46(59)49-18-28-11-12-34(36-16-32(56)14-27-8-6-7-9-33(27)36)40-25-55(48(61)45(28)40)31-23-53(24-31)43(58)5-2/h4-17,19,30-31,56H,1-2,18,20-25H2,3H3,(H,49,59)(H,50,51)
InChIKeyPMYQTDMZVYMPKI-UHFFFAOYSA-N
MW811.90 g/mol
LogP5.70
Rot. Bonds9

About N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide

N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide (PubChem CID 134413175) has the molecular formula C48H41N7O6 and a molecular weight of 811.90 g/mol. Its IUPAC name is N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide
PubChem CID134413175
Molecular FormulaC48H41N7O6
Molecular Weight811.90 g/mol
Exact Mass811.31
IUPAC NameN-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC(N2Cc3cc(C(=O)NCc4ccc(-c5cc(O)cc6ccccc56)c5c4C(=O)N(C4CN(C(=O)C=C)C4)C5)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C48H41N7O6/c1-4-42(57)52-21-30(22-52)54-20-29-15-38(37(17-35(29)47(54)60)44-26(3)10-13-41-39(44)19-50-51-41)46(59)49-18-28-11-12-34(36-16-32(56)14-27-8-6-7-9-33(27)36)40-25-55(48(61)45(28)40)31-23-53(24-31)43(58)5-2/h4-17,19,30-31,56H,1-2,18,20-25H2,3H3,(H,49,59)(H,50,51)
InChIKeyPMYQTDMZVYMPKI-UHFFFAOYSA-N
XLogP5.70
TPSA159.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.90
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide?
The IUPAC name of N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide (CID 134413175) is N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide?
The canonical SMILES for N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide is C=CC(=O)N1CC(N2Cc3cc(C(=O)NCc4ccc(-c5cc(O)cc6ccccc56)c5c4C(=O)N(C4CN(C(=O)C=C)C4)C5)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.
What is the InChIKey of N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide?
The InChIKey is PMYQTDMZVYMPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N7O6/c1-4-42(57)52-21-30(22-52)54-20-29-15-38(37(17-35(29)47(54)60)44-26(3)10-13-41-39(44)19-50-51-41)46(59)49-18-28-11-12-34(36-16-32(56)14-27-8-6-7-9-33(27)36)40-25-55(48(61)45(28)40)31-23-53(24-31)43(58)5-2/h4-17,19,30-31,56H,1-2,18,20-25H2,3H3,(H,49,59)(H,50,51).
What are the key properties of N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide?
N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide has a molecular weight of 811.90 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide is sourced from PubChem (CID 134413175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).