3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione

C18H19NO3 — CID 163867504

IUPAC3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1cc(N)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1
InChIInChI=1S/C18H19NO3/c1-3-4-10-7-13(19)15(14(8-10)22-2)16-17(20)11-5-6-12(9-11)18(16)21/h7-8,11-12,16H,5-6,9,19H2,1-2H3
InChIKeyPHXGWZSBVSQXHM-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.30
Rot. Bonds2

About 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione

3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 163867504) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID163867504
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1cc(N)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1
InChIInChI=1S/C18H19NO3/c1-3-4-10-7-13(19)15(14(8-10)22-2)16-17(20)11-5-6-12(9-11)18(16)21/h7-8,11-12,16H,5-6,9,19H2,1-2H3
InChIKeyPHXGWZSBVSQXHM-UHFFFAOYSA-N
XLogP2.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118610808
3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90253295
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118616244
3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 118548809
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
CID 123955305
3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 90240152
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397
(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381988
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
CID 155592084

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione (CID 163867504) is 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione is CC#Cc1cc(N)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1.
What is the InChIKey of 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is PHXGWZSBVSQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-4-10-7-13(19)15(14(8-10)22-2)16-17(20)11-5-6-12(9-11)18(16)21/h7-8,11-12,16H,5-6,9,19H2,1-2H3.
What are the key properties of 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione?
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 297.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 163867504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).