(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone

C19H22N4O3 — CID 134709944

IUPAC(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCCN(C(=O)c3cc(O)ccc3C)CC2)cn1
InChIInChI=1S/C19H22N4O3/c1-13-4-5-15(24)10-16(13)18(25)22-6-3-7-23(9-8-22)19(26)17-12-20-14(2)11-21-17/h4-5,10-12,24H,3,6-9H2,1-2H3
InChIKeyBMASIJPWYSNVQP-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.79
Rot. Bonds2

About (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone

(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134709944) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID134709944
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCCN(C(=O)c3cc(O)ccc3C)CC2)cn1
InChIInChI=1S/C19H22N4O3/c1-13-4-5-15(24)10-16(13)18(25)22-6-3-7-23(9-8-22)19(26)17-12-20-14(2)11-21-17/h4-5,10-12,24H,3,6-9H2,1-2H3
InChIKeyBMASIJPWYSNVQP-UHFFFAOYSA-N
XLogP1.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methylpyrazin-2-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 30547276
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
cyclopentyl-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 38390846
(5-methylpyrazin-2-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334455
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
2-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317076
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 134709944) is (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cnc(C(=O)N2CCCN(C(=O)c3cc(O)ccc3C)CC2)cn1.
What is the InChIKey of (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BMASIJPWYSNVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-4-5-15(24)10-16(13)18(25)22-6-3-7-23(9-8-22)19(26)17-12-20-14(2)11-21-17/h4-5,10-12,24H,3,6-9H2,1-2H3.
What are the key properties of (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).