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

C20H23N3O2 — CID 24812008

IUPAC(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCN1CCCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H23N3O2/c1-22-11-4-12-23(14-13-22)19-8-3-7-18(21-19)17-6-2-5-16(15-17)9-10-20(24)25/h2-3,5-10,15H,4,11-14H2,1H3,(H,24,25)/b10-9+
InChIKeyBLWKVHOHRHEESG-MDZDMXLPSA-N
MW337.42 g/mol
LogP2.99
Rot. Bonds4

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

(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 24812008) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID24812008
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCN1CCCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H23N3O2/c1-22-11-4-12-23(14-13-22)19-8-3-7-18(21-19)17-6-2-5-16(15-17)9-10-20(24)25/h2-3,5-10,15H,4,11-14H2,1H3,(H,24,25)/b10-9+
InChIKeyBLWKVHOHRHEESG-MDZDMXLPSA-N
XLogP2.99
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid (CID 24812008) is (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid is CN1CCCN(c2cccc(-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)-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is BLWKVHOHRHEESG-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22-11-4-12-23(14-13-22)19-8-3-7-18(21-19)17-6-2-5-16(15-17)9-10-20(24)25/h2-3,5-10,15H,4,11-14H2,1H3,(H,24,25)/b10-9+.
What are the key properties of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 337.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24812008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).