N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C28H33N3O3 — CID 89402201

IUPACN-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESC#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C1CCN(C)CC1)O2
InChIInChI=1S/C28H33N3O3/c1-3-18-8-9-26-24(14-18)29-17-27(34-26)28(33)30-23-16-25(32)22(19-6-4-5-7-19)15-21(23)20-10-12-31(2)13-11-20/h1,8-9,14-16,19-20,27,29,32H,4-7,10-13,17H2,2H3,(H,30,33)
InChIKeyUOFCFGDIUDCVQJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.65
Rot. Bonds4

About N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 89402201) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID89402201
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESC#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C1CCN(C)CC1)O2
InChIInChI=1S/C28H33N3O3/c1-3-18-8-9-26-24(14-18)29-17-27(34-26)28(33)30-23-16-25(32)22(19-6-4-5-7-19)15-21(23)20-10-12-31(2)13-11-20/h1,8-9,14-16,19-20,27,29,32H,4-7,10-13,17H2,2H3,(H,30,33)
InChIKeyUOFCFGDIUDCVQJ-UHFFFAOYSA-N
XLogP4.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 89402201) is N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is C#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C1CCN(C)CC1)O2.
What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is UOFCFGDIUDCVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-18-8-9-26-24(14-18)29-17-27(34-26)28(33)30-23-16-25(32)22(19-6-4-5-7-19)15-21(23)20-10-12-31(2)13-11-20/h1,8-9,14-16,19-20,27,29,32H,4-7,10-13,17H2,2H3,(H,30,33).
What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-5-hydroxy-2-(1-methylpiperidin-4-yl)phenyl]-6-ethynyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 89402201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).