(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid

C19H22N4O2 — CID 24811794

IUPAC(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
InChIKeyDTBFDAJNODVUMF-VOTSOKGWSA-N
MW338.41 g/mol
LogP2.38
Rot. Bonds4

About (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811794) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811794
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
InChIKeyDTBFDAJNODVUMF-VOTSOKGWSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Esmirtazapine Maleate
CID 6451144
(2E)-3-(3-{6-[(4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24737654
(2E)-3-(3-{6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811473
Pim-IN-2
CID 24811474
(2E)-3-(3-{6-[(4-aminobutyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811585
(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(2-aminoethyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811590
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-[3-(6-{[3-(dimethylamino)propyl](methyl)amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811687
(2E)-3-(3-{6-[(3-methoxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811691
(2E)-3-(3-{6-[(3-hydroxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811692
(2E)-3-(3-{6-[4-(aminomethyl)piperidin-1-yl]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811793

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811794) is (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1.
What is the InChIKey of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is DTBFDAJNODVUMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+.
What are the key properties of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).