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

C30H40N6O2 — CID 172685252

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

2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile (PubChem CID 172685252) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile
• PubChem CID: 172685252
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C)[C@@H](CC#N)C3)n1)CCC1(CCCc3ccc(O)cc31)C2
• InChI: InChI=1S/C30H40N6O2/c1-34-14-4-6-23(34)20-38-29-32-27-18-30(11-3-5-21-7-8-24(37)17-26(21)30)12-9-25(27)28(33-29)36-16-15-35(2)22(19-36)10-13-31/h7-8,17,22-23,37H,3-6,9-12,14-16,18-20H2,1-2H3/t22-,23-,30?/m0/s1
• InChIKey: AYIFPBQQUDQEPH-ADQBINQZSA-N
• XLogP: 3.45
• TPSA: 88.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile (CID 172685252) is 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C)[C@@H](CC#N)C3)n1)CCC1(CCCc3ccc(O)cc31)C2.

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

The InChIKey is AYIFPBQQUDQEPH-ADQBINQZSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-34-14-4-6-23(34)20-38-29-32-27-18-30(11-3-5-21-7-8-24(37)17-26(21)30)12-9-25(27)28(33-29)36-16-15-35(2)22(19-36)10-13-31/h7-8,17,22-23,37H,3-6,9-12,14-16,18-20H2,1-2H3/t22-,23-,30?/m0/s1.

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

2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile has a molecular weight of 516.69 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 172685252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).