(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

C22H27N3O3 — CID 72872864

IUPAC(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCOc1ccc([C@@H]2CN(C(=O)NCc3ccco3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C22H27N3O3/c1-27-17-6-4-15(5-7-17)19-14-25(22(26)23-13-18-3-2-12-28-18)20-16-8-10-24(11-9-16)21(19)20/h2-7,12,16,19-21H,8-11,13-14H2,1H3,(H,23,26)/t19-,20+,21+/m0/s1
InChIKeyYDDIKIDEVPYRPI-PWRODBHTSA-N
MW381.48 g/mol
LogP3.06
Rot. Bonds4

About (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (PubChem CID 72872864) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.

Molecular Properties

Compound Name(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
PubChem CID72872864
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCOc1ccc([C@@H]2CN(C(=O)NCc3ccco3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C22H27N3O3/c1-27-17-6-4-15(5-7-17)19-14-25(22(26)23-13-18-3-2-12-28-18)20-16-8-10-24(11-9-16)21(19)20/h2-7,12,16,19-21H,8-11,13-14H2,1H3,(H,23,26)/t19-,20+,21+/m0/s1
InChIKeyYDDIKIDEVPYRPI-PWRODBHTSA-N
XLogP3.06
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,6S)-N-butyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133132353
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
N-[2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]acetamide
CID 56871983
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
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
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56885909
[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133138598
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The IUPAC name of (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (CID 72872864) is (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.
What is the SMILES notation for (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The canonical SMILES for (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is COc1ccc([C@@H]2CN(C(=O)NCc3ccco3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The InChIKey is YDDIKIDEVPYRPI-PWRODBHTSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-17-6-4-15(5-7-17)19-14-25(22(26)23-13-18-3-2-12-28-18)20-16-8-10-24(11-9-16)21(19)20/h2-7,12,16,19-21H,8-11,13-14H2,1H3,(H,23,26)/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is sourced from PubChem (CID 72872864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).