(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C19H26N2O3S — CID 56888490

IUPAC(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1cccc([C@@H]2CN(S(=O)(=O)C3CC3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C19H26N2O3S/c1-24-15-4-2-3-14(11-15)17-12-21(25(22,23)16-5-6-16)18-13-7-9-20(10-8-13)19(17)18/h2-4,11,13,16-19H,5-10,12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyNEJHINBKYGIULG-IPMKNSEASA-N
MW362.50 g/mol
LogP2.05
Rot. Bonds4

About (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56888490) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56888490
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1cccc([C@@H]2CN(S(=O)(=O)C3CC3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C19H26N2O3S/c1-24-15-4-2-3-14(11-15)17-12-21(25(22,23)16-5-6-16)18-13-7-9-20(10-8-13)19(17)18/h2-4,11,13,16-19H,5-10,12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyNEJHINBKYGIULG-IPMKNSEASA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56912887
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72854068
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56885909
[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylfuran-3-yl)methanone
CID 56911121
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 72935804
(3R,4S)-1-cyclopropylsulfonyl-4-(3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine;hydrochloride
CID 154897375

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56888490) is (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1cccc([C@@H]2CN(S(=O)(=O)C3CC3)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is NEJHINBKYGIULG-IPMKNSEASA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-24-15-4-2-3-14(11-15)17-12-21(25(22,23)16-5-6-16)18-13-7-9-20(10-8-13)19(17)18/h2-4,11,13,16-19H,5-10,12H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 362.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56888490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).