1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H30N4O2 — CID 146389281

About 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146389281) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146389281
• Molecular Formula: C24H30N4O2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)[C@H](c2cc(CO)ccc2C)C3)CC1
• InChI: InChI=1S/C24H30N4O2/c1-4-23(30)27-7-9-28(10-8-27)24-21-11-17(3)20(13-22(21)25-15-26-24)19-12-18(14-29)6-5-16(19)2/h4-6,12,15,17,20,29H,1,7-11,13-14H2,2-3H3/t17-,20-/m1/s1
• InChIKey: WBSIEFNVFJCDJC-YLJYHZDGSA-N
• XLogP: 2.63
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146389281) is 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)[C@H](c2cc(CO)ccc2C)C3)CC1.

What is the InChIKey of 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WBSIEFNVFJCDJC-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-23(30)27-7-9-28(10-8-27)24-21-11-17(3)20(13-22(21)25-15-26-24)19-12-18(14-29)6-5-16(19)2/h4-6,12,15,17,20,29H,1,7-11,13-14H2,2-3H3/t17-,20-/m1/s1.

What are the key properties of 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 406.53 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).