(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C24H28N2O4 — CID 99809268

IUPAC(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C24H28N2O4/c1-24(14-19-4-2-3-5-21(19)22(28)30-24)23(29)25-15-17-6-8-20(9-7-17)26-12-10-18(16-27)11-13-26/h2-9,18,27H,10-16H2,1H3,(H,25,29)/t24-/m1/s1
InChIKeyHVUNGCJMYYJHST-XMMPIXPASA-N
MW408.50 g/mol
LogP2.68
Rot. Bonds5

About (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 99809268) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID99809268
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C24H28N2O4/c1-24(14-19-4-2-3-5-21(19)22(28)30-24)23(29)25-15-17-6-8-20(9-7-17)26-12-10-18(16-27)11-13-26/h2-9,18,27H,10-16H2,1H3,(H,25,29)/t24-/m1/s1
InChIKeyHVUNGCJMYYJHST-XMMPIXPASA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 99809268) is (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is C[C@]1(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is HVUNGCJMYYJHST-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(14-19-4-2-3-5-21(19)22(28)30-24)23(29)25-15-17-6-8-20(9-7-17)26-12-10-18(16-27)11-13-26/h2-9,18,27H,10-16H2,1H3,(H,25,29)/t24-/m1/s1.
What are the key properties of (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 99809268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).