(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

C20H29N3O2 — CID 133135267

IUPAC(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)NC(C)C)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C20H29N3O2/c1-13(2)21-20(24)23-12-17(14-4-6-16(25-3)7-5-14)19-18(23)15-8-10-22(19)11-9-15/h4-7,13,15,17-19H,8-12H2,1-3H3,(H,21,24)/t17-,18+,19+/m1/s1
InChIKeyIZIDZXHQNCKZQL-QYZOEREBSA-N
MW343.47 g/mol
LogP2.68
Rot. Bonds3

About (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (PubChem CID 133135267) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
PubChem CID133135267
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)NC(C)C)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C20H29N3O2/c1-13(2)21-20(24)23-12-17(14-4-6-16(25-3)7-5-14)19-18(23)15-8-10-22(19)11-9-15/h4-7,13,15,17-19H,8-12H2,1-3H3,(H,21,24)/t17-,18+,19+/m1/s1
InChIKeyIZIDZXHQNCKZQL-QYZOEREBSA-N
XLogP2.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
(2S,3S,6S)-N-butyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133132353
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
N-[2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]acetamide
CID 56871983
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 72872864
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The IUPAC name of (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (CID 133135267) is (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.
What is the SMILES notation for (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The canonical SMILES for (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is COc1ccc([C@H]2CN(C(=O)NC(C)C)[C@H]3C4CCN(CC4)[C@@H]23)cc1.
What is the InChIKey of (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The InChIKey is IZIDZXHQNCKZQL-QYZOEREBSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(2)21-20(24)23-12-17(14-4-6-16(25-3)7-5-14)19-18(23)15-8-10-22(19)11-9-15/h4-7,13,15,17-19H,8-12H2,1-3H3,(H,21,24)/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is sourced from PubChem (CID 133135267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).