4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide

C18H22N4O — CID 93009531

IUPAC4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide
SMILESC=CCNC(=O)c1nnc(N2CCCC[C@@H]2C)c2ccccc12
InChIInChI=1S/C18H22N4O/c1-3-11-19-18(23)16-14-9-4-5-10-15(14)17(21-20-16)22-12-7-6-8-13(22)2/h3-5,9-10,13H,1,6-8,11-12H2,2H3,(H,19,23)/t13-/m0/s1
InChIKeyAGCHCPXOGUVMIE-ZDUSSCGKSA-N
MW310.40 g/mol
LogP2.92
Rot. Bonds4

About 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide

4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide (PubChem CID 93009531) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide
PubChem CID93009531
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide
SMILESC=CCNC(=O)c1nnc(N2CCCC[C@@H]2C)c2ccccc12
InChIInChI=1S/C18H22N4O/c1-3-11-19-18(23)16-14-9-4-5-10-15(14)17(21-20-16)22-12-7-6-8-13(22)2/h3-5,9-10,13H,1,6-8,11-12H2,2H3,(H,19,23)/t13-/m0/s1
InChIKeyAGCHCPXOGUVMIE-ZDUSSCGKSA-N
XLogP2.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide?
The IUPAC name of 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide (CID 93009531) is 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide is C=CCNC(=O)c1nnc(N2CCCC[C@@H]2C)c2ccccc12.
What is the InChIKey of 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide?
The InChIKey is AGCHCPXOGUVMIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-11-19-18(23)16-14-9-4-5-10-15(14)17(21-20-16)22-12-7-6-8-13(22)2/h3-5,9-10,13H,1,6-8,11-12H2,2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide?
4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpiperidin-1-yl]-N-prop-2-enylphthalazine-1-carboxamide is sourced from PubChem (CID 93009531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).