4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol

C23H28N4O — CID 137317608

IUPAC4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol
SMILESOc1ccc2c(NCCCc3ccccc3)ncnc2c1CN1CCCCC1
InChIInChI=1S/C23H28N4O/c28-21-12-11-19-22(20(21)16-27-14-5-2-6-15-27)25-17-26-23(19)24-13-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,17,28H,2,5-7,10,13-16H2,(H,24,25,26)
InChIKeyWWCMBHJYPBFHHP-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.37
Rot. Bonds7

About 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol

4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol (PubChem CID 137317608) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol.

Molecular Properties

Compound Name4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol
PubChem CID137317608
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol
SMILESOc1ccc2c(NCCCc3ccccc3)ncnc2c1CN1CCCCC1
InChIInChI=1S/C23H28N4O/c28-21-12-11-19-22(20(21)16-27-14-5-2-6-15-27)25-17-26-23(19)24-13-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,17,28H,2,5-7,10,13-16H2,(H,24,25,26)
InChIKeyWWCMBHJYPBFHHP-UHFFFAOYSA-N
XLogP4.37
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol?
The IUPAC name of 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol (CID 137317608) is 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol.
What is the SMILES notation for 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol?
The canonical SMILES for 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol is Oc1ccc2c(NCCCc3ccccc3)ncnc2c1CN1CCCCC1.
What is the InChIKey of 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol?
The InChIKey is WWCMBHJYPBFHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c28-21-12-11-19-22(20(21)16-27-14-5-2-6-15-27)25-17-26-23(19)24-13-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,17,28H,2,5-7,10,13-16H2,(H,24,25,26).
What are the key properties of 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol?
4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol has a molecular weight of 376.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylamino)-8-(piperidin-1-ylmethyl)quinazolin-7-ol is sourced from PubChem (CID 137317608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).