(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

C27H28N2O5 — CID 176521272

IUPAC(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
SMILESCC(C)c1ccc(NC(=O)[C@@H]2C3C=C[C@@]4(O3)C3C(C)C(=O)CC(c5ccco5)N3C(=O)[C@H]24)cc1
InChIInChI=1S/C27H28N2O5/c1-14(2)16-6-8-17(9-7-16)28-25(31)22-21-10-11-27(34-21)23(22)26(32)29-18(20-5-4-12-33-20)13-19(30)15(3)24(27)29/h4-12,14-15,18,21-24H,13H2,1-3H3,(H,28,31)/t15?,18?,21?,22-,23+,24?,27+/m1/s1
InChIKeyRWISOSJGNMQOPH-TZNFSOCESA-N
MW460.53 g/mol
LogP3.84
Rot. Bonds4

About (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

(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 (PubChem CID 176521272) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176521272
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(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
SMILESCC(C)c1ccc(NC(=O)[C@@H]2C3C=C[C@@]4(O3)C3C(C)C(=O)CC(c5ccco5)N3C(=O)[C@H]24)cc1
InChIInChI=1S/C27H28N2O5/c1-14(2)16-6-8-17(9-7-16)28-25(31)22-21-10-11-27(34-21)23(22)26(32)29-18(20-5-4-12-33-20)13-19(30)15(3)24(27)29/h4-12,14-15,18,21-24H,13H2,1-3H3,(H,28,31)/t15?,18?,21?,22-,23+,24?,27+/m1/s1
InChIKeyRWISOSJGNMQOPH-TZNFSOCESA-N
XLogP3.84
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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,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,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
(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 51446374
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc(NC(=O)[C@@H]2C3C=C[C@@]4(O3)C3C(C)C(=O)CC(c5ccco5)N3C(=O)[C@H]24)cc1.
What is the InChIKey of (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?
The InChIKey is RWISOSJGNMQOPH-TZNFSOCESA-N. The full InChI is InChI=1S/C27H28N2O5/c1-14(2)16-6-8-17(9-7-16)28-25(31)22-21-10-11-27(34-21)23(22)26(32)29-18(20-5-4-12-33-20)13-19(30)15(3)24(27)29/h4-12,14-15,18,21-24H,13H2,1-3H3,(H,28,31)/t15?,18?,21?,22-,23+,24?,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176521272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).