3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde

C23H26N4O4 — CID 155208711

IUPAC3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3c(O)cc4ccccc4c3C=O)CC2)C1
InChIInChI=1S/C23H26N4O4/c1-2-21(30)27-13-17(14-27)25-7-9-26(10-8-25)22(31)12-24-23-19(15-28)18-6-4-3-5-16(18)11-20(23)29/h2-6,11,15,17,24,29H,1,7-10,12-14H2
InChIKeyDRVFDUVNVSONQY-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.31
Rot. Bonds6

About 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde

3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde (PubChem CID 155208711) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
PubChem CID155208711
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3c(O)cc4ccccc4c3C=O)CC2)C1
InChIInChI=1S/C23H26N4O4/c1-2-21(30)27-13-17(14-27)25-7-9-26(10-8-25)22(31)12-24-23-19(15-28)18-6-4-3-5-16(18)11-20(23)29/h2-6,11,15,17,24,29H,1,7-10,12-14H2
InChIKeyDRVFDUVNVSONQY-UHFFFAOYSA-N
XLogP1.31
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279887
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 145284869
1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341810
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 146587913
(2R)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279231
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279230
2-(2-methylanilino)-1-[4-(1-methylazetidin-3-yl)piperazin-1-yl]ethanone
CID 145048899

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde?
The IUPAC name of 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde (CID 155208711) is 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde is C=CC(=O)N1CC(N2CCN(C(=O)CNc3c(O)cc4ccccc4c3C=O)CC2)C1.
What is the InChIKey of 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde?
The InChIKey is DRVFDUVNVSONQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-21(30)27-13-17(14-27)25-7-9-26(10-8-25)22(31)12-24-23-19(15-28)18-6-4-3-5-16(18)11-20(23)29/h2-6,11,15,17,24,29H,1,7-10,12-14H2.
What are the key properties of 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde?
3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde has a molecular weight of 422.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde is sourced from PubChem (CID 155208711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).