1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C25H31NO2 — CID 10691009

IUPAC1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@H]([C@H]3C(=O)CC)N4C)ccc12
InChIInChI=1S/C25H31NO2/c1-6-22(27)25-20(14-18-9-11-21(25)26(18)4)17-7-10-19-16(13-17)8-12-23(28-5)24(19)15(2)3/h7-8,10,12-13,18,20-21,25H,2,6,9,11,14H2,1,3-5H3/t18-,20+,21+,25-/m0/s1
InChIKeyHNDBRFIOUNWISY-ONFVETCGSA-N
MW377.53 g/mol
LogP5.43
Rot. Bonds5

About 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 10691009) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID10691009
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@H]([C@H]3C(=O)CC)N4C)ccc12
InChIInChI=1S/C25H31NO2/c1-6-22(27)25-20(14-18-9-11-21(25)26(18)4)17-7-10-19-16(13-17)8-12-23(28-5)24(19)15(2)3/h7-8,10,12-13,18,20-21,25H,2,6,9,11,14H2,1,3-5H3/t18-,20+,21+,25-/m0/s1
InChIKeyHNDBRFIOUNWISY-ONFVETCGSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 10691009) is 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is C=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@H]([C@H]3C(=O)CC)N4C)ccc12.
What is the InChIKey of 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is HNDBRFIOUNWISY-ONFVETCGSA-N. The full InChI is InChI=1S/C25H31NO2/c1-6-22(27)25-20(14-18-9-11-21(25)26(18)4)17-7-10-19-16(13-17)8-12-23(28-5)24(19)15(2)3/h7-8,10,12-13,18,20-21,25H,2,6,9,11,14H2,1,3-5H3/t18-,20+,21+,25-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 377.53 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 10691009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).