(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C24H20N2O6 — CID 98054016

IUPAC(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1Cc1ccco1)[C@H]1[C@H]2C(=O)N(Cc4ccco4)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C24H20N2O6/c27-21-17-13-5-6-14(18(17)22(28)25(21)9-11-3-1-7-31-11)16-15(13)19-20(16)24(30)26(23(19)29)10-12-4-2-8-32-12/h1-8,13-20H,9-10H2/t13-,14+,15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyWSVQHUCRCMDNNU-ULYUHDRCSA-N
MW432.43 g/mol
LogP1.84
Rot. Bonds4

About (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 98054016) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID98054016
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1Cc1ccco1)[C@H]1[C@H]2C(=O)N(Cc4ccco4)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C24H20N2O6/c27-21-17-13-5-6-14(18(17)22(28)25(21)9-11-3-1-7-31-11)16-15(13)19-20(16)24(30)26(23(19)29)10-12-4-2-8-32-12/h1-8,13-20H,9-10H2/t13-,14+,15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyWSVQHUCRCMDNNU-ULYUHDRCSA-N
XLogP1.84
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone with MolForge

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Related Compounds

(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 27451087
(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053238
1,8-dibromo-17-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5122182
(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51705414
(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 929135
2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104
(3S)-3-benzyl-1-(furan-2-ylmethyl)pyrrolidine-2,5-dione
CID 795693
2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione
CID 13211644
(5S)-5-benzyl-3-(furan-2-ylmethyl)imidazolidine-2,4-dione
CID 11196501
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 98054016) is (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1Cc1ccco1)[C@H]1[C@H]2C(=O)N(Cc4ccco4)C(=O)[C@@H]2[C@H]31.
What is the InChIKey of (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is WSVQHUCRCMDNNU-ULYUHDRCSA-N. The full InChI is InChI=1S/C24H20N2O6/c27-21-17-13-5-6-14(18(17)22(28)25(21)9-11-3-1-7-31-11)16-15(13)19-20(16)24(30)26(23(19)29)10-12-4-2-8-32-12/h1-8,13-20H,9-10H2/t13-,14+,15-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 432.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 98054016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).