1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H42N8O — CID 139406543

About 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139406543) has the molecular formula C30H42N8O and a molecular weight of 530.72 g/mol. Its IUPAC name is 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139406543
• Molecular Formula: C30H42N8O
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.35
• IUPAC Name: 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)ccc(C)c1C1Cc2nc(N3CC(CN(C)C)C3)nc(N3CCN(C(=O)C=C)CC3)c2C[C@H]1C
• InChI: InChI=1S/C30H42N8O/c1-6-27(39)36-9-11-37(12-10-36)29-23-13-20(3)22(28-19(2)7-8-25(32)24(28)15-31)14-26(23)33-30(34-29)38-17-21(18-38)16-35(4)5/h6-8,15,20-22,31H,1,9-14,16-18,32H2,2-5H3/b31-15+/t20-,22?/m1/s1
• InChIKey: QHSJLTBHCZFQFV-HWROBQRVSA-N
• XLogP: 2.72
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139406543) is 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-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)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1C1Cc2nc(N3CC(CN(C)C)C3)nc(N3CCN(C(=O)C=C)CC3)c2C[C@H]1C.

What is the InChIKey of 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QHSJLTBHCZFQFV-HWROBQRVSA-N. The full InChI is InChI=1S/C30H42N8O/c1-6-27(39)36-9-11-37(12-10-36)29-23-13-20(3)22(28-19(2)7-8-25(32)24(28)15-31)14-26(23)33-30(34-29)38-17-21(18-38)16-35(4)5/h6-8,15,20-22,31H,1,9-14,16-18,32H2,2-5H3/b31-15+/t20-,22?/m1/s1.

What are the key properties of 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.72 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139406543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).