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

C18H20N4O2 — CID 24811797

IUPAC(E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(N3CCCNCC3)n2)c1
InChIInChI=1S/C18H20N4O2/c23-18(24)6-5-14-3-1-4-15(11-14)16-12-20-13-17(21-16)22-9-2-7-19-8-10-22/h1,3-6,11-13,19H,2,7-10H2,(H,23,24)/b6-5+
InChIKeyBNLMRXUZCYLPPZ-AATRIKPKSA-N
MW324.38 g/mol
LogP2.04
Rot. Bonds4

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

(E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811797) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811797
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(N3CCCNCC3)n2)c1
InChIInChI=1S/C18H20N4O2/c23-18(24)6-5-14-3-1-4-15(11-14)16-12-20-13-17(21-16)22-9-2-7-19-8-10-22/h1,3-6,11-13,19H,2,7-10H2,(H,23,24)/b6-5+
InChIKeyBNLMRXUZCYLPPZ-AATRIKPKSA-N
XLogP2.04
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811797) is (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(N3CCCNCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BNLMRXUZCYLPPZ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-18(24)6-5-14-3-1-4-15(11-14)16-12-20-13-17(21-16)22-9-2-7-19-8-10-22/h1,3-6,11-13,19H,2,7-10H2,(H,23,24)/b6-5+.
What are the key properties of (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).