2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

C38H39F2N5O3 — CID 174184599

About 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (PubChem CID 174184599) has the molecular formula C38H39F2N5O3 and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.

Molecular Properties

• Compound Name: 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
• PubChem CID: 174184599
• Molecular Formula: C38H39F2N5O3
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.30
• IUPAC Name: 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CCC(O)C7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H39F2N5O3/c1-2-21-4-3-5-22-12-26(46)13-27(32(21)22)33-30(39)14-28-35(34(33)40)42-37(43-36(28)45-16-24-7-8-25(17-45)41-24)48-20-38(10-11-38)19-44-15-23-6-9-31(47)29(23)18-44/h1,3-5,12-14,23-25,29,31,41,46-47H,6-11,15-20H2
• InChIKey: HCMGQSMAQDWNPI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?

The IUPAC name of 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (CID 174184599) is 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.

What is the SMILES notation for 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?

The canonical SMILES for 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CCC(O)C7C6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?

The InChIKey is HCMGQSMAQDWNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N5O3/c1-2-21-4-3-5-22-12-26(46)13-27(32(21)22)33-30(39)14-28-35(34(33)40)42-37(43-36(28)45-16-24-7-8-25(17-45)41-24)48-20-38(10-11-38)19-44-15-23-6-9-31(47)29(23)18-44/h1,3-5,12-14,23-25,29,31,41,46-47H,6-11,15-20H2.

What are the key properties of 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?

2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol has a molecular weight of 651.76 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 174184599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).