[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate

C54H59F2N11O4 — CID 171072549

About [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate

[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate (PubChem CID 171072549) has the molecular formula C54H59F2N11O4 and a molecular weight of 964.13 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 171072549
• Molecular Formula: C54H59F2N11O4
• Molecular Weight: 964.13 g/mol
• Exact Mass: 963.47
• IUPAC Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N7CCC(CCc8ccc9c(NCCC(N)=O)nn(C)c9c8)CC7)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C54H59F2N11O4/c1-4-39-43(55)15-11-35-6-5-7-41(46(35)39)48-47(56)49-42(26-59-48)51(66-28-36-12-13-37(29-66)60-36)62-52(61-49)71-31-54-20-16-38(67(54)27-32(2)25-54)30-70-53(69)65-22-18-33(19-23-65)8-9-34-10-14-40-44(24-34)64(3)63-50(40)58-21-17-45(57)68/h1,5-7,10-11,14-15,24,26,33,36-38,60H,2,8-9,12-13,16-23,25,27-31H2,3H3,(H2,57,68)(H,58,63)/t36?,37?,38-,54-/m0/s1
• InChIKey: CMYHRFFBFVKZDQ-IUTCZQAHSA-N
• XLogP: 7.24
• TPSA: 168.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.13
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate (CID 171072549) is [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N7CCC(CCc8ccc9c(NCCC(N)=O)nn(C)c9c8)CC7)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is CMYHRFFBFVKZDQ-IUTCZQAHSA-N. The full InChI is InChI=1S/C54H59F2N11O4/c1-4-39-43(55)15-11-35-6-5-7-41(46(35)39)48-47(56)49-42(26-59-48)51(66-28-36-12-13-37(29-66)60-36)62-52(61-49)71-31-54-20-16-38(67(54)27-32(2)25-54)30-70-53(69)65-22-18-33(19-23-65)8-9-34-10-14-40-44(24-34)64(3)63-50(40)58-21-17-45(57)68/h1,5-7,10-11,14-15,24,26,33,36-38,60H,2,8-9,12-13,16-23,25,27-31H2,3H3,(H2,57,68)(H,58,63)/t36?,37?,38-,54-/m0/s1.

What are the key properties of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 964.13 g/mol, XLogP of 7.24, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[2-[3-[(3-amino-3-oxopropyl)amino]-1-methylindazol-6-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171072549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).