1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H27N5O — CID 167292261

IUPAC1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2cc(N)cc4ccccc24)C3)CC1
InChIInChI=1S/C25H27N5O/c1-2-24(31)29-9-11-30(12-10-29)25-21-8-7-18(14-23(21)27-16-28-25)22-15-19(26)13-17-5-3-4-6-20(17)22/h2-6,13,15-16,18H,1,7-12,14,26H2
InChIKeyBXSSPQGLVOWPLP-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.32
Rot. Bonds3

About 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167292261) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167292261
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2cc(N)cc4ccccc24)C3)CC1
InChIInChI=1S/C25H27N5O/c1-2-24(31)29-9-11-30(12-10-29)25-21-8-7-18(14-23(21)27-16-28-25)22-15-19(26)13-17-5-3-4-6-20(17)22/h2-6,13,15-16,18H,1,7-12,14,26H2
InChIKeyBXSSPQGLVOWPLP-UHFFFAOYSA-N
XLogP3.32
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167292261) is 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CCC(c2cc(N)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BXSSPQGLVOWPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-24(31)29-9-11-30(12-10-29)25-21-8-7-18(14-23(21)27-16-28-25)22-15-19(26)13-17-5-3-4-6-20(17)22/h2-6,13,15-16,18H,1,7-12,14,26H2.
What are the key properties of 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 413.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167292261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).