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

C26H26N2O6 — CID 99980834

IUPAC(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C26H26N2O6/c1-14-18(29)12-17(19-4-3-11-33-19)28-23(14)26-10-9-20(34-26)21(22(26)25(28)31)24(30)27-13-15-5-7-16(32-2)8-6-15/h3-11,14,17,20-23H,12-13H2,1-2H3,(H,27,30)/t14-,17+,20+,21-,22-,23+,26+/m0/s1
InChIKeyDHDLGDJICXZNAK-MGFJRNAPSA-N
MW462.50 g/mol
LogP2.41
Rot. Bonds5

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

(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (PubChem CID 99980834) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
PubChem CID99980834
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C26H26N2O6/c1-14-18(29)12-17(19-4-3-11-33-19)28-23(14)26-10-9-20(34-26)21(22(26)25(28)31)24(30)27-13-15-5-7-16(32-2)8-6-15/h3-11,14,17,20-23H,12-13H2,1-2H3,(H,27,30)/t14-,17+,20+,21-,22-,23+,26+/m0/s1
InChIKeyDHDLGDJICXZNAK-MGFJRNAPSA-N
XLogP2.41
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-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

(1R,2R,3R,6R,9S,10S,11S)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 163083778
(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,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,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
(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,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,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
ethyl 4-[(1R,2R,3S,6S,9R,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]piperazine-1-carboxylate
CID 124836287
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 (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The IUPAC name of (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (CID 99980834) is (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-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 (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The canonical SMILES for (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@@]34C=C[C@H]2O4)cc1.
What is the InChIKey of (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The InChIKey is DHDLGDJICXZNAK-MGFJRNAPSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-14-18(29)12-17(19-4-3-11-33-19)28-23(14)26-10-9-20(34-26)21(22(26)25(28)31)24(30)27-13-15-5-7-16(32-2)8-6-15/h3-11,14,17,20-23H,12-13H2,1-2H3,(H,27,30)/t14-,17+,20+,21-,22-,23+,26+/m0/s1.
What are the key properties of (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is sourced from PubChem (CID 99980834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).