1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one

C36H39N7O3 — CID 167400498

About 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one

1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 167400498) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one
• PubChem CID: 167400498
• Molecular Formula: C36H39N7O3
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.31
• IUPAC Name: 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one
• SMILES: CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)CCn2cccn2)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C36H39N7O3/c1-40-15-4-7-28(40)23-46-36-38-33-19-25(32-20-29(44)18-24-6-2-3-8-30(24)32)9-12-31(33)35(39-36)41-21-26-10-11-27(22-41)43(26)34(45)13-17-42-16-5-14-37-42/h2-3,5-6,8-9,12,14,16,18-20,26-28,44H,4,7,10-11,13,15,17,21-23H2,1H3/t26-,27+,28-/m0/s1
• InChIKey: PISDWWUXPFVIHQ-IARZGTGTSA-N
• XLogP: 5.09
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one?

The IUPAC name of 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one (CID 167400498) is 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one.

What is the SMILES notation for 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one?

The canonical SMILES for 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one is CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)CCn2cccn2)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one?

The InChIKey is PISDWWUXPFVIHQ-IARZGTGTSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-40-15-4-7-28(40)23-46-36-38-33-19-25(32-20-29(44)18-24-6-2-3-8-30(24)32)9-12-31(33)35(39-36)41-21-26-10-11-27(22-41)43(26)34(45)13-17-42-16-5-14-37-42/h2-3,5-6,8-9,12,14,16,18-20,26-28,44H,4,7,10-11,13,15,17,21-23H2,1H3/t26-,27+,28-/m0/s1.

What are the key properties of 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one?

1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 617.75 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 167400498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).