4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol

C33H43N5O3 — CID 146389500

About 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol

4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 146389500) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 146389500
• Molecular Formula: C33H43N5O3
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.34
• IUPAC Name: 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
• SMILES: C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
• InChI: InChI=1S/C33H43N5O3/c1-5-31(40)37-13-14-38(22(3)19-37)32-29-15-21(2)27(28-17-25(39)16-23-9-6-7-11-26(23)28)18-30(29)34-33(35-32)41-20-24-10-8-12-36(24)4/h5-7,9,11,16-17,21-22,24,27,31,39-40H,1,8,10,12-15,18-20H2,2-4H3/t21-,22+,24+,27-,31?/m1/s1
• InChIKey: MBYITZZNINPLSW-VFLLMLAHSA-N
• XLogP: 4.34
• TPSA: 85.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol (CID 146389500) is 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol is C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.

What is the InChIKey of 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is MBYITZZNINPLSW-VFLLMLAHSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-5-31(40)37-13-14-38(22(3)19-37)32-29-15-21(2)27(28-17-25(39)16-23-9-6-7-11-26(23)28)18-30(29)34-33(35-32)41-20-24-10-8-12-36(24)4/h5-7,9,11,16-17,21-22,24,27,31,39-40H,1,8,10,12-15,18-20H2,2-4H3/t21-,22+,24+,27-,31?/m1/s1.

What are the key properties of 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?

4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 557.74 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 146389500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).