(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

C25H24N2O5 — CID 100886493

IUPAC(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N4[C@@H]([C@@H](C)C(=O)C[C@H]4c4ccco4)[C@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C25H24N2O5/c1-13-5-7-15(8-6-13)26-23(29)20-19-9-10-25(32-19)21(20)24(30)27-16(18-4-3-11-31-18)12-17(28)14(2)22(25)27/h3-11,14,16,19-22H,12H2,1-2H3,(H,26,29)/t14-,16-,19+,20+,21-,22-,25-/m0/s1
InChIKeyIBWVDLQGQPPIOV-AQIYLKLSSA-N
MW432.48 g/mol
LogP3.03
Rot. Bonds3

About (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (PubChem CID 100886493) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
PubChem CID100886493
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N4[C@@H]([C@@H](C)C(=O)C[C@H]4c4ccco4)[C@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C25H24N2O5/c1-13-5-7-15(8-6-13)26-23(29)20-19-9-10-25(32-19)21(20)24(30)27-16(18-4-3-11-31-18)12-17(28)14(2)22(25)27/h3-11,14,16,19-22H,12H2,1-2H3,(H,26,29)/t14-,16-,19+,20+,21-,22-,25-/m0/s1
InChIKeyIBWVDLQGQPPIOV-AQIYLKLSSA-N
XLogP3.03
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide with MolForge

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Related Compounds

(1S,2R,3R,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98861408
(1S,9R,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 110210941
(1S,2S,3S,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98139603
(1S,9R,10S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 176521272
(1S,2R,3R,6R,9R,10R,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 92504142
(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 99980366
(1S,2S,3S,6S,9R,10S,11S)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98139594
(1S,2R,3R,6R,9R,10R,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 99722129
(1S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 154808361
(1S,11S)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 154808750
ethyl 3-[[(1S,2R,3S,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carbonyl]amino]benzoate
CID 125037182
ethyl 3-[[(1S,2R,3S,6R,9S,10S,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carbonyl]amino]benzoate
CID 51444334

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The IUPAC name of (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (CID 100886493) is (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.
What is the SMILES notation for (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The canonical SMILES for (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N4[C@@H]([C@@H](C)C(=O)C[C@H]4c4ccco4)[C@]34C=C[C@H]2O4)cc1.
What is the InChIKey of (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The InChIKey is IBWVDLQGQPPIOV-AQIYLKLSSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-13-5-7-15(8-6-13)26-23(29)20-19-9-10-25(32-19)21(20)24(30)27-16(18-4-3-11-31-18)12-17(28)14(2)22(25)27/h3-11,14,16,19-22H,12H2,1-2H3,(H,26,29)/t14-,16-,19+,20+,21-,22-,25-/m0/s1.
What are the key properties of (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is sourced from PubChem (CID 100886493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).