(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C32H36N6O4 — CID 167400308

About (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 167400308) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 167400308
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• SMILES: CONC(=O)N1C[C@H]2CC[C@@H](C1)N2c1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cc(O)cc4ccccc34)ccc12
• InChI: InChI=1S/C32H36N6O4/c1-36-13-5-7-24(36)19-42-31-33-29-15-21(28-16-25(39)14-20-6-3-4-8-26(20)28)9-12-27(29)30(34-31)38-22-10-11-23(38)18-37(17-22)32(40)35-41-2/h3-4,6,8-9,12,14-16,22-24,39H,5,7,10-11,13,17-19H2,1-2H3,(H,35,40)/t22-,23+,24-/m0/s1
• InChIKey: WJUWQSTUYQRKMH-VXNXHJTFSA-N
• XLogP: 4.55
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 167400308) is (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

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

The canonical SMILES for (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is CONC(=O)N1C[C@H]2CC[C@@H](C1)N2c1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cc(O)cc4ccccc34)ccc12.

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

The InChIKey is WJUWQSTUYQRKMH-VXNXHJTFSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-36-13-5-7-24(36)19-42-31-33-29-15-21(28-16-25(39)14-20-6-3-4-8-26(20)28)9-12-27(29)30(34-31)38-22-10-11-23(38)18-37(17-22)32(40)35-41-2/h3-4,6,8-9,12,14-16,22-24,39H,5,7,10-11,13,17-19H2,1-2H3,(H,35,40)/t22-,23+,24-/m0/s1.

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

(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 167400308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).