(1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane

C22H26N2O — CID 134828871

IUPAC(1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC/C=C/c1ccc(C2[C@@H]3CN(Cc4ccccc4OC)C[C@H]2N3)cc1
InChIInChI=1S/C22H26N2O/c1-3-6-16-9-11-17(12-10-16)22-19-14-24(15-20(22)23-19)13-18-7-4-5-8-21(18)25-2/h3-12,19-20,22-23H,13-15H2,1-2H3/b6-3+/t19-,20+,22?
InChIKeyBNDJVPYIDKOSCQ-VHXZLVGXSA-N
MW334.46 g/mol
LogP3.67
Rot. Bonds5

About (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane

(1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134828871) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134828871
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC/C=C/c1ccc(C2[C@@H]3CN(Cc4ccccc4OC)C[C@H]2N3)cc1
InChIInChI=1S/C22H26N2O/c1-3-6-16-9-11-17(12-10-16)22-19-14-24(15-20(22)23-19)13-18-7-4-5-8-21(18)25-2/h3-12,19-20,22-23H,13-15H2,1-2H3/b6-3+/t19-,20+,22?
InChIKeyBNDJVPYIDKOSCQ-VHXZLVGXSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863865
1-[(2-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
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6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 119876167
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane (CID 134828871) is (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane is C/C=C/c1ccc(C2[C@@H]3CN(Cc4ccccc4OC)C[C@H]2N3)cc1.
What is the InChIKey of (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is BNDJVPYIDKOSCQ-VHXZLVGXSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-6-16-9-11-17(12-10-16)22-19-14-24(15-20(22)23-19)13-18-7-4-5-8-21(18)25-2/h3-12,19-20,22-23H,13-15H2,1-2H3/b6-3+/t19-,20+,22?.
What are the key properties of (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane?
(1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 334.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2-methoxyphenyl)methyl]-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134828871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).