(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C29H35ClN6O2 — CID 147730753

About (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 147730753) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 147730753
• Molecular Formula: C29H35ClN6O2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.25
• IUPAC Name: (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: Clc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4N4CCNCC4)C3)c12
• InChI: InChI=1S/C29H35ClN6O2/c30-24-6-1-4-20-5-2-7-26(27(20)24)36-12-8-23-25(18-36)32-29(33-28(23)34-13-9-31-10-14-34)37-15-3-11-35-17-22-16-21(35)19-38-22/h1-2,4-7,21-22,31H,3,8-19H2/t21-,22-/m0/s1
• InChIKey: GYJINNUFBXQBBV-VXKWHMMOSA-N
• XLogP: 3.50
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 147730753) is (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Clc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4N4CCNCC4)C3)c12.

What is the InChIKey of (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is GYJINNUFBXQBBV-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c30-24-6-1-4-20-5-2-7-26(27(20)24)36-12-8-23-25(18-36)32-29(33-28(23)34-13-9-31-10-14-34)37-15-3-11-35-17-22-16-21(35)19-38-22/h1-2,4-7,21-22,31H,3,8-19H2/t21-,22-/m0/s1.

What are the key properties of (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 535.09 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 147730753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).