(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one

C21H27NO2 — CID 101456242

IUPAC(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@]1(CCC(=O)C3)C2
InChIInChI=1S/C21H27NO2/c1-24-18-5-4-16-11-20-7-6-17(23)12-21(20,19(16)10-18)8-9-22(14-20)13-15-2-3-15/h4-5,10,15H,2-3,6-9,11-14H2,1H3/t20-,21+/m0/s1
InChIKeyOXIADTGGXFQARM-LEWJYISDSA-N
MW325.45 g/mol
LogP3.34
Rot. Bonds3

About (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one

(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one (PubChem CID 101456242) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one.

Molecular Properties

Compound Name(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
PubChem CID101456242
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@]1(CCC(=O)C3)C2
InChIInChI=1S/C21H27NO2/c1-24-18-5-4-16-11-20-7-6-17(23)12-21(20,19(16)10-18)8-9-22(14-20)13-15-2-3-15/h4-5,10,15H,2-3,6-9,11-14H2,1H3/t20-,21+/m0/s1
InChIKeyOXIADTGGXFQARM-LEWJYISDSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one with MolForge

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Related Compounds

(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 71530142
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one
CID 118203287
4-hydroxy-11-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 53307790
(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
CID 88702048
(1R,9R,10S,11S)-17-(cyclobutylmethyl)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568831
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
(10R)-19-(cyclopropylmethyl)-13-methyl-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxamide
CID 118200195
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
[(4aS,6R,8aR)-6-benzamido-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337393
(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 70338052
4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene
CID 70512139

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
The IUPAC name of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one (CID 101456242) is (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one.
What is the SMILES notation for (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
The canonical SMILES for (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one is COc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@]1(CCC(=O)C3)C2.
What is the InChIKey of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
The InChIKey is OXIADTGGXFQARM-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27NO2/c1-24-18-5-4-16-11-20-7-6-17(23)12-21(20,19(16)10-18)8-9-22(14-20)13-15-2-3-15/h4-5,10,15H,2-3,6-9,11-14H2,1H3/t20-,21+/m0/s1.
What are the key properties of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one has a molecular weight of 325.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one is sourced from PubChem (CID 101456242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).