2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

C28H36N6O2 — CID 172703505

About 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 172703505) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 172703505
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3)nc3c2CCC2(CCCc4ccc(O)cc42)C3)CCN1
• InChI: InChI=1S/C28H36N6O2/c29-11-8-20-17-34(14-13-31-20)26-23-7-10-28(9-1-3-19-5-6-22(35)15-24(19)28)16-25(23)32-27(33-26)36-18-21-4-2-12-30-21/h5-6,15,20-21,30-31,35H,1-4,7-10,12-14,16-18H2/t20-,21-,28?/m0/s1
• InChIKey: DGURUKSQASXYNK-JZWCYJMLSA-N
• XLogP: 2.77
• TPSA: 106.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (CID 172703505) is 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3)nc3c2CCC2(CCCc4ccc(O)cc42)C3)CCN1.

What is the InChIKey of 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is DGURUKSQASXYNK-JZWCYJMLSA-N. The full InChI is InChI=1S/C28H36N6O2/c29-11-8-20-17-34(14-13-31-20)26-23-7-10-28(9-1-3-19-5-6-22(35)15-24(19)28)16-25(23)32-27(33-26)36-18-21-4-2-12-30-21/h5-6,15,20-21,30-31,35H,1-4,7-10,12-14,16-18H2/t20-,21-,28?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 488.64 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 172703505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).