1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

C47H54FN9O6 — CID 170956163

About 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 170956163) has the molecular formula C47H54FN9O6 and a molecular weight of 860.00 g/mol. Its IUPAC name is 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 170956163
• Molecular Formula: C47H54FN9O6
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.42
• IUPAC Name: 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC5CN6)nc(OC[C@H](C)OC)nc4c3OCc3ccc(C4CN(C(C(=O)N5CCCC5C=O)C(C)C)N=N4)cc3)c12
• InChI: InChI=1S/C47H54FN9O6/c1-6-35-38(48)14-13-30-16-34(59)18-36(40(30)35)41-44(42-37(20-50-41)45(56-21-31-17-33(56)19-49-31)52-47(51-42)63-24-27(4)61-5)62-25-28-9-11-29(12-10-28)39-22-57(54-53-39)43(26(2)3)46(60)55-15-7-8-32(55)23-58/h9-14,16,18,20,23,26-27,31-33,39,43,49,59H,6-8,15,17,19,21-22,24-25H2,1-5H3/t27-,31-,32?,33?,39?,43?/m0/s1
• InChIKey: JMHWMVSZWQXGSD-JJHDDCRUSA-N
• XLogP: 6.73
• TPSA: 167.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 170956163) is 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC5CN6)nc(OC[C@H](C)OC)nc4c3OCc3ccc(C4CN(C(C(=O)N5CCCC5C=O)C(C)C)N=N4)cc3)c12.

What is the InChIKey of 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The InChIKey is JMHWMVSZWQXGSD-JJHDDCRUSA-N. The full InChI is InChI=1S/C47H54FN9O6/c1-6-35-38(48)14-13-30-16-34(59)18-36(40(30)35)41-44(42-37(20-50-41)45(56-21-31-17-33(56)19-49-31)52-47(51-42)63-24-27(4)61-5)62-25-28-9-11-29(12-10-28)39-22-57(54-53-39)43(26(2)3)46(60)55-15-7-8-32(55)23-58/h9-14,16,18,20,23,26-27,31-33,39,43,49,59H,6-8,15,17,19,21-22,24-25H2,1-5H3/t27-,31-,32?,33?,39?,43?/m0/s1.

What are the key properties of 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 860.00 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 170956163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).