N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide

C25H25N5O3 — CID 46881700

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide
SMILESO=C(Cn1c(=O)ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIInChI=1S/C25H25N5O3/c31-23(20-5-3-12-26-14-20)16-27-13-11-18-7-9-21(10-8-18)29-24(32)17-30-22-6-2-1-4-19(22)15-28-25(30)33/h1-10,12,14-15,23,27,31H,11,13,16-17H2,(H,29,32)/t23-/m0/s1
InChIKeyQAWPVELWSOHFHL-QHCPKHFHSA-N
MW443.51 g/mol
LogP2.30
Rot. Bonds9

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide (PubChem CID 46881700) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide
PubChem CID46881700
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide
SMILESO=C(Cn1c(=O)ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIInChI=1S/C25H25N5O3/c31-23(20-5-3-12-26-14-20)16-27-13-11-18-7-9-21(10-8-18)29-24(32)17-30-22-6-2-1-4-19(22)15-28-25(30)33/h1-10,12,14-15,23,27,31H,11,13,16-17H2,(H,29,32)/t23-/m0/s1
InChIKeyQAWPVELWSOHFHL-QHCPKHFHSA-N
XLogP2.30
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide (CID 46881700) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide is O=C(Cn1c(=O)ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide?
The InChIKey is QAWPVELWSOHFHL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-23(20-5-3-12-26-14-20)16-27-13-11-18-7-9-21(10-8-18)29-24(32)17-30-22-6-2-1-4-19(22)15-28-25(30)33/h1-10,12,14-15,23,27,31H,11,13,16-17H2,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide has a molecular weight of 443.51 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxoquinazolin-1-yl)acetamide is sourced from PubChem (CID 46881700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).