1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C31H35N7O3 — CID 170001089

About 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170001089) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170001089
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCC3(CCNCC3)O4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C31H35N7O3/c1-3-17-37-28(39)23-19-33-29(34-22-6-7-24-21(18-22)9-11-30(41-24)13-15-32-16-14-30)36-27(23)38(37)25-8-5-20-10-12-31(40,4-2)26(20)35-25/h3,5-8,18-19,32,40H,1,4,9-17H2,2H3,(H,33,34,36)/t31-/m1/s1
• InChIKey: GLLWIUMIQSTYBH-WJOKGBTCSA-N
• XLogP: 3.90
• TPSA: 119.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 170001089) is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCC3(CCNCC3)O4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GLLWIUMIQSTYBH-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-3-17-37-28(39)23-19-33-29(34-22-6-7-24-21(18-22)9-11-30(41-24)13-15-32-16-14-30)36-27(23)38(37)25-8-5-20-10-12-31(40,4-2)26(20)35-25/h3,5-8,18-19,32,40H,1,4,9-17H2,2H3,(H,33,34,36)/t31-/m1/s1.

What are the key properties of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 553.67 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170001089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).