2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C30H36N6O2 — CID 175081600

About 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 175081600) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 175081600
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C30H36N6O2/c1-35-13-4-6-23(35)19-38-30-33-28-16-21(27-17-24(37)15-20-5-2-3-7-25(20)27)8-9-26(28)29(34-30)36-14-12-32-22(18-36)10-11-31/h2-3,5,7,15,17,21-23,32,37H,4,6,8-10,12-14,16,18-19H2,1H3
• InChIKey: ORWUMZAKWYJEKV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 175081600) is 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is ORWUMZAKWYJEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-35-13-4-6-23(35)19-38-30-33-28-16-21(27-17-24(37)15-20-5-2-3-7-25(20)27)8-9-26(28)29(34-30)36-14-12-32-22(18-36)10-11-31/h2-3,5,7,15,17,21-23,32,37H,4,6,8-10,12-14,16,18-19H2,1H3.

What are the key properties of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 512.66 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175081600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).