(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate

C27H37NO3 — CID 67423506

IUPAC(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate
SMILESCC1C2CCC3C4CC=C5CC(OC(=O)c6ccco6)CCC5(C)C4CCC32CN1C
InChIInChI=1S/C27H37NO3/c1-17-21-8-9-23-20-7-6-18-15-19(31-25(29)24-5-4-14-30-24)10-12-26(18,2)22(20)11-13-27(21,23)16-28(17)3/h4-6,14,17,19-23H,7-13,15-16H2,1-3H3
InChIKeyMEWNLYYNJZUOIQ-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.70
Rot. Bonds2

About (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate

(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate (PubChem CID 67423506) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate
PubChem CID67423506
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate
SMILESCC1C2CCC3C4CC=C5CC(OC(=O)c6ccco6)CCC5(C)C4CCC32CN1C
InChIInChI=1S/C27H37NO3/c1-17-21-8-9-23-20-7-6-18-15-19(31-25(29)24-5-4-14-30-24)10-12-26(18,2)22(20)11-13-27(21,23)16-28(17)3/h4-6,14,17,19-23H,7-13,15-16H2,1-3H3
InChIKeyMEWNLYYNJZUOIQ-UHFFFAOYSA-N
XLogP5.70
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate
CID 59678892
(4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate
CID 143124893
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) N-methyl-N-propylcarbamate
CID 67422584
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate
CID 69243824
N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
CID 162957405
[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate
CID 59678804
(2R)-2-amino-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11496839
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-1,2-oxazole-5-carboxamide
CID 11510429
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
[(2S)-1-[methyl-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxo-3-phenylpropan-2-yl] acetate
CID 11562822
(2R)-2-acetamido-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11555566

Frequently Asked Questions

What is the IUPAC name of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate?
The IUPAC name of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate (CID 67423506) is (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate.
What is the SMILES notation for (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate?
The canonical SMILES for (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate is CC1C2CCC3C4CC=C5CC(OC(=O)c6ccco6)CCC5(C)C4CCC32CN1C.
What is the InChIKey of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate?
The InChIKey is MEWNLYYNJZUOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-17-21-8-9-23-20-7-6-18-15-19(31-25(29)24-5-4-14-30-24)10-12-26(18,2)22(20)11-13-27(21,23)16-28(17)3/h4-6,14,17,19-23H,7-13,15-16H2,1-3H3.
What are the key properties of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate?
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate has a molecular weight of 423.60 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate is sourced from PubChem (CID 67423506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).