(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C21H23N5O — CID 92596041

IUPAC(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCOc1ccc(CN2C[C@H]3CCc4nnc(-c5ccncc5)n4[C@H]3C2)cc1
InChIInChI=1S/C21H23N5O/c1-27-18-5-2-15(3-6-18)12-25-13-17-4-7-20-23-24-21(26(20)19(17)14-25)16-8-10-22-11-9-16/h2-3,5-6,8-11,17,19H,4,7,12-14H2,1H3/t17-,19+/m1/s1
InChIKeyXXKMNYWUAJXTQO-MJGOQNOKSA-N
MW361.45 g/mol
LogP2.97
Rot. Bonds4

About (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92596041) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92596041
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCOc1ccc(CN2C[C@H]3CCc4nnc(-c5ccncc5)n4[C@H]3C2)cc1
InChIInChI=1S/C21H23N5O/c1-27-18-5-2-15(3-6-18)12-25-13-17-4-7-20-23-24-21(26(20)19(17)14-25)16-8-10-22-11-9-16/h2-3,5-6,8-11,17,19H,4,7,12-14H2,1H3/t17-,19+/m1/s1
InChIKeyXXKMNYWUAJXTQO-MJGOQNOKSA-N
XLogP2.97
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Related Compounds

(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565932
(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
CID 92601261
(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92560886
(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565931
3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 110223932
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine
CID 59698734
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50980637
(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124804804

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92596041) is (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is COc1ccc(CN2C[C@H]3CCc4nnc(-c5ccncc5)n4[C@H]3C2)cc1.
What is the InChIKey of (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is XXKMNYWUAJXTQO-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H23N5O/c1-27-18-5-2-15(3-6-18)12-25-13-17-4-7-20-23-24-21(26(20)19(17)14-25)16-8-10-22-11-9-16/h2-3,5-6,8-11,17,19H,4,7,12-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 361.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92596041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).