7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one

C30H34ClN5O3 — CID 176640176

About 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one

7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one (PubChem CID 176640176) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one.

Molecular Properties

• Compound Name: 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one
• PubChem CID: 176640176
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one
• SMILES: CN1CCC[C@@H]1COc1nc2c(c(N3CCC4(CC3)COC4=O)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C30H34ClN5O3/c1-34-13-4-7-21(34)18-38-29-32-24-17-36(25-9-3-6-20-5-2-8-23(31)26(20)25)14-10-22(24)27(33-29)35-15-11-30(12-16-35)19-39-28(30)37/h2-3,5-6,8-9,21H,4,7,10-19H2,1H3/t21-/m1/s1
• InChIKey: KFBQZJNZJGASAG-OAQYLSRUSA-N
• XLogP: 4.46
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one?

The IUPAC name of 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one (CID 176640176) is 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one.

What is the SMILES notation for 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one?

The canonical SMILES for 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one is CN1CCC[C@@H]1COc1nc2c(c(N3CCC4(CC3)COC4=O)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one?

The InChIKey is KFBQZJNZJGASAG-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-34-13-4-7-21(34)18-38-29-32-24-17-36(25-9-3-6-20-5-2-8-23(31)26(20)25)14-10-22(24)27(33-29)35-15-11-30(12-16-35)19-39-28(30)37/h2-3,5-6,8-9,21H,4,7,10-19H2,1H3/t21-/m1/s1.

What are the key properties of 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one?

7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one has a molecular weight of 548.09 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonan-3-one is sourced from PubChem (CID 176640176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).