2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

C35H35N3O2 — CID 144605931

IUPAC2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESC=CCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C35H35N3O2/c1-2-15-38-34(39)24-11-3-4-14-27(24)35(38)28-20-22-9-5-16-36-18-7-12-25(30(22)36)32(28)40-33-26-13-8-19-37-17-6-10-23(31(26)37)21-29(33)35/h2-4,11,14,20-21H,1,5-10,12-13,15-19H2
InChIKeyZQODFMZRNGLRET-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.12
Rot. Bonds2

About 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (PubChem CID 144605931) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.

Molecular Properties

Compound Name2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
PubChem CID144605931
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESC=CCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C35H35N3O2/c1-2-15-38-34(39)24-11-3-4-14-27(24)35(38)28-20-22-9-5-16-36-18-7-12-25(30(22)36)32(28)40-33-26-13-8-19-37-17-6-10-23(31(26)37)21-29(33)35/h2-4,11,14,20-21H,1,5-10,12-13,15-19H2
InChIKeyZQODFMZRNGLRET-UHFFFAOYSA-N
XLogP6.12
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one with MolForge

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Related Compounds

2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 146670374
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
CID 78426148
5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
CID 123448751
[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 144605918
(3S)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 99865426
[2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid
CID 158034682
spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one
CID 139318856
CID 101242759
CID 101242759
5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane
CID 170621486
3-hydroxy-3-(4-methylphenyl)-2-prop-2-enylisoindol-1-one
CID 2841309
methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate
CID 142357647

Frequently Asked Questions

What is the IUPAC name of 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The IUPAC name of 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (CID 144605931) is 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.
What is the SMILES notation for 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The canonical SMILES for 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is C=CCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3.
What is the InChIKey of 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The InChIKey is ZQODFMZRNGLRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2/c1-2-15-38-34(39)24-11-3-4-14-27(24)35(38)28-20-22-9-5-16-36-18-7-12-25(30(22)36)32(28)40-33-26-13-8-19-37-17-6-10-23(31(26)37)21-29(33)35/h2-4,11,14,20-21H,1,5-10,12-13,15-19H2.
What are the key properties of 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one has a molecular weight of 529.68 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is sourced from PubChem (CID 144605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).