(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

C20H29N3O3S — CID 72854068

IUPAC(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc([C@@H]2CN(S(=O)(=O)N3CCCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C20H29N3O3S/c1-26-17-6-4-15(5-7-17)18-14-23(27(24,25)22-10-2-3-11-22)19-16-8-12-21(13-9-16)20(18)19/h4-7,16,18-20H,2-3,8-14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyJKLMASRVZBPCCV-XUVXKRRUSA-N
MW391.54 g/mol
LogP1.90
Rot. Bonds4

About (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72854068) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72854068
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc([C@@H]2CN(S(=O)(=O)N3CCCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C20H29N3O3S/c1-26-17-6-4-15(5-7-17)18-14-23(27(24,25)22-10-2-3-11-22)19-16-8-12-21(13-9-16)20(18)19/h4-7,16,18-20H,2-3,8-14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyJKLMASRVZBPCCV-XUVXKRRUSA-N
XLogP1.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127933
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
N-[2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]acetamide
CID 56871983

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72854068) is (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccc([C@@H]2CN(S(=O)(=O)N3CCCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is JKLMASRVZBPCCV-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-26-17-6-4-15(5-7-17)18-14-23(27(24,25)22-10-2-3-11-22)19-16-8-12-21(13-9-16)20(18)19/h4-7,16,18-20H,2-3,8-14H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 391.54 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72854068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).