N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide

C17H25NO3 — CID 139919678

IUPACN,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
SMILESCCON(OCC)C(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H25NO3/c1-3-20-18(21-4-2)17(19)14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16/h5-6,10-16H,3-4,7-9H2,1-2H3
InChIKeyZZONTNITYFZYBH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.81
Rot. Bonds5

About N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide

N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide (PubChem CID 139919678) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide.

Molecular Properties

Compound NameN,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
PubChem CID139919678
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
SMILESCCON(OCC)C(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H25NO3/c1-3-20-18(21-4-2)17(19)14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16/h5-6,10-16H,3-4,7-9H2,1-2H3
InChIKeyZZONTNITYFZYBH-UHFFFAOYSA-N
XLogP2.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
CID 154076721
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
N,N-diethoxybicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87822883
9-but-1-en-2-yltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123420244
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298

Frequently Asked Questions

What is the IUPAC name of N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide?
The IUPAC name of N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide (CID 139919678) is N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide.
What is the SMILES notation for N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide?
The canonical SMILES for N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide is CCON(OCC)C(=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide?
The InChIKey is ZZONTNITYFZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-18(21-4-2)17(19)14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16/h5-6,10-16H,3-4,7-9H2,1-2H3.
What are the key properties of N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide?
N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide has a molecular weight of 291.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide is sourced from PubChem (CID 139919678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).