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

C33H35N5O5 — CID 167399916

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

3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid (PubChem CID 167399916) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid
• PubChem CID: 167399916
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid
• SMILES: CN1CCC[C@H]1COc1nc(N2[C@@H]3CC[C@H]2CN(C(=O)CC(=O)O)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C33H35N5O5/c1-36-12-4-6-24(36)19-43-33-34-29-14-21(28-15-25(39)13-20-5-2-3-7-26(20)28)8-11-27(29)32(35-33)38-22-9-10-23(38)18-37(17-22)30(40)16-31(41)42/h2-3,5,7-8,11,13-15,22-24,39H,4,6,9-10,12,16-19H2,1H3,(H,41,42)/t22-,23+,24-/m0/s1
• InChIKey: XQDMRAYBVLTBGJ-VXNXHJTFSA-N
• XLogP: 4.28
• TPSA: 119.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid (CID 167399916) is 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid is CN1CCC[C@H]1COc1nc(N2[C@@H]3CC[C@H]2CN(C(=O)CC(=O)O)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

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

The InChIKey is XQDMRAYBVLTBGJ-VXNXHJTFSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-36-12-4-6-24(36)19-43-33-34-29-14-21(28-15-25(39)13-20-5-2-3-7-26(20)28)8-11-27(29)32(35-33)38-22-9-10-23(38)18-37(17-22)30(40)16-31(41)42/h2-3,5,7-8,11,13-15,22-24,39H,4,6,9-10,12,16-19H2,1H3,(H,41,42)/t22-,23+,24-/m0/s1.

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

3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid has a molecular weight of 581.67 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid is sourced from PubChem (CID 167399916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).