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

C25H29N3O7 — CID 124836287

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C(=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/C25H29N3O7/c1-3-33-24(32)27-10-8-26(9-11-27)22(30)19-18-6-7-25(35-18)20(19)23(31)28-15(17-5-4-12-34-17)13-16(29)14(2)21(25)28/h4-7,12,14-15,18-21H,3,8-11,13H2,1-2H3/t14-,15+,18-,19-,20+,21-,25-/m1/s1
InChIKeyXOYYBFLPFJVFEL-RCGXYSGDSA-N
MW483.52 g/mol
LogP1.38
Rot. Bonds3

About 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

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 (PubChem CID 124836287) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID124836287
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C(=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/C25H29N3O7/c1-3-33-24(32)27-10-8-26(9-11-27)22(30)19-18-6-7-25(35-18)20(19)23(31)28-15(17-5-4-12-34-17)13-16(29)14(2)21(25)28/h4-7,12,14-15,18-21H,3,8-11,13H2,1-2H3/t14-,15+,18-,19-,20+,21-,25-/m1/s1
InChIKeyXOYYBFLPFJVFEL-RCGXYSGDSA-N
XLogP1.38
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C(=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 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?
The InChIKey is XOYYBFLPFJVFEL-RCGXYSGDSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-3-33-24(32)27-10-8-26(9-11-27)22(30)19-18-6-7-25(35-18)20(19)23(31)28-15(17-5-4-12-34-17)13-16(29)14(2)21(25)28/h4-7,12,14-15,18-21H,3,8-11,13H2,1-2H3/t14-,15+,18-,19-,20+,21-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.52 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124836287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).