(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone

C19H25N5O2 — CID 92623960

IUPAC(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@@H](c3nnc4n3CCNCC4)C2)c1
InChIInChI=1S/C19H25N5O2/c1-26-16-6-2-4-14(12-16)19(25)23-10-3-5-15(13-23)18-22-21-17-7-8-20-9-11-24(17)18/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3/t15-/m1/s1
InChIKeyYRAODNXYHTVAGV-OAHLLOKOSA-N
MW355.44 g/mol
LogP1.45
Rot. Bonds3

About (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone

(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone (PubChem CID 92623960) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
PubChem CID92623960
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@@H](c3nnc4n3CCNCC4)C2)c1
InChIInChI=1S/C19H25N5O2/c1-26-16-6-2-4-14(12-16)19(25)23-10-3-5-15(13-23)18-22-21-17-7-8-20-9-11-24(17)18/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3/t15-/m1/s1
InChIKeyYRAODNXYHTVAGV-OAHLLOKOSA-N
XLogP1.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(2-methoxy-3-methylphenyl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
CID 92623934
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
(3-methoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622317
(3-methoxyphenyl)-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622318
(3-methoxyphenyl)-[3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95834008
(3-cyclopentyloxyphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823136
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
(2-fluoro-4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55555717
[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121069339
2-[1-(3-methoxybenzoyl)piperidin-3-yl]-6-methyl-1H-pyridin-4-one
CID 110225032

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone (CID 92623960) is (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@@H](c3nnc4n3CCNCC4)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is YRAODNXYHTVAGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-26-16-6-2-4-14(12-16)19(25)23-10-3-5-15(13-23)18-22-21-17-7-8-20-9-11-24(17)18/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3/t15-/m1/s1.
What are the key properties of (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone?
(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 92623960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).