4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]

C31H43N5O — CID 172825082

About 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172825082) has the molecular formula C31H43N5O and a molecular weight of 501.72 g/mol. Its IUPAC name is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

• Compound Name: 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172825082
• Molecular Formula: C31H43N5O
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.35
• IUPAC Name: 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
• SMILES: CC(C)N1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCC1(CCCc3ccccc31)C2
• InChI: InChI=1S/C31H43N5O/c1-21(2)36-16-6-9-25(36)20-37-30-33-28-17-31(14-5-8-22-7-3-4-10-27(22)31)15-13-26(28)29(34-30)35-18-23-11-12-24(19-35)32-23/h3-4,7,10,21,23-25,32H,5-6,8-9,11-20H2,1-2H3/t23-,24+,25-,31?/m0/s1
• InChIKey: UTDHXMRGEMSAJA-PYIZOWNDSA-N
• XLogP: 4.43
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

The IUPAC name of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] (CID 172825082) is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline].

What is the SMILES notation for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

The canonical SMILES for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] is CC(C)N1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCC1(CCCc3ccccc31)C2.

What is the InChIKey of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is UTDHXMRGEMSAJA-PYIZOWNDSA-N. The full InChI is InChI=1S/C31H43N5O/c1-21(2)36-16-6-9-25(36)20-37-30-33-28-17-31(14-5-8-22-7-3-4-10-27(22)31)15-13-26(28)29(34-30)35-18-23-11-12-24(19-35)32-23/h3-4,7,10,21,23-25,32H,5-6,8-9,11-20H2,1-2H3/t23-,24+,25-,31?/m0/s1.

What are the key properties of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 501.72 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172825082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).