4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C36H42N6O2 — CID 167301053

About 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 167301053) has the molecular formula C36H42N6O2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 167301053
• Molecular Formula: C36H42N6O2
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.34
• IUPAC Name: 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5[C@H]5CCC[C@H]5C6)nc4N4CC5CCC(C4)N5)C3)c12
• InChI: InChI=1S/C36H42N6O2/c1-2-23-6-3-7-24-16-28(43)17-32(33(23)24)40-15-12-29-30(21-40)38-35(39-34(29)41-19-26-10-11-27(20-41)37-26)44-22-36-13-5-14-42(36)31-9-4-8-25(31)18-36/h1,3,6-7,16-17,25-27,31,37,43H,4-5,8-15,18-22H2/t25-,26?,27?,31-,36-/m0/s1
• InChIKey: QSUBNWNPTCYAPF-RNBBUZBLSA-N
• XLogP: 4.61
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 167301053) is 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5[C@H]5CCC[C@H]5C6)nc4N4CC5CCC(C4)N5)C3)c12.

What is the InChIKey of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is QSUBNWNPTCYAPF-RNBBUZBLSA-N. The full InChI is InChI=1S/C36H42N6O2/c1-2-23-6-3-7-24-16-28(43)17-32(33(23)24)40-15-12-29-30(21-40)38-35(39-34(29)41-19-26-10-11-27(20-41)37-26)44-22-36-13-5-14-42(36)31-9-4-8-25(31)18-36/h1,3,6-7,16-17,25-27,31,37,43H,4-5,8-15,18-22H2/t25-,26?,27?,31-,36-/m0/s1.

What are the key properties of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 590.77 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167301053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).