(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C63H69FN15O8+ — CID 176976698

About (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976698) has the molecular formula C63H69FN15O8+ and a molecular weight of 1183.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976698
• Molecular Formula: C63H69FN15O8+
• Molecular Weight: 1183.34 g/mol
• Exact Mass: 1182.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)n(C5CC5)c(=O)c5c([N+]6=C7CN[C@@H](C7)C6)nc(OC[C@@H]6CCCN6C)nc45)ccc23)cc1
• InChI: InChI=1S/C63H68FN15O8/c1-6-77-49(17-18-67-77)36-12-10-35(11-13-36)48(29-80)69-59(82)50-22-41(81)27-76(50)62(85)55(32(2)3)78-28-44-42-16-9-34(20-46(42)68-60(83)53(44)73-78)30-86-57-54-52(61(84)79(38-14-15-38)56(57)51-33(4)45(64)23-47-43(51)25-66-72-47)58(75-26-37-21-40(75)24-65-37)71-63(70-54)87-31-39-8-7-19-74(39)5/h9-13,16-18,20,23,25,28,32,37-39,41,48,50,55,65,80-81H,6-8,14-15,19,21-22,24,26-27,29-31H2,1-5H3,(H2-,66,68,69,70,71,72,82,83,84)/p+1/t37-,39-,41+,48-,50-,55-/m0/s1
• InChIKey: INSJECKJJNZJNJ-RPUKGXJSSA-O
• XLogP: 5.71
• TPSA: 271.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.34
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976698) is (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)n(C5CC5)c(=O)c5c([N+]6=C7CN[C@@H](C7)C6)nc(OC[C@@H]6CCCN6C)nc45)ccc23)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is INSJECKJJNZJNJ-RPUKGXJSSA-O. The full InChI is InChI=1S/C63H68FN15O8/c1-6-77-49(17-18-67-77)36-12-10-35(11-13-36)48(29-80)69-59(82)50-22-41(81)27-76(50)62(85)55(32(2)3)78-28-44-42-16-9-34(20-46(42)68-60(83)53(44)73-78)30-86-57-54-52(61(84)79(38-14-15-38)56(57)51-33(4)45(64)23-47-43(51)25-66-72-47)58(75-26-37-21-40(75)24-65-37)71-63(70-54)87-31-39-8-7-19-74(39)5/h9-13,16-18,20,23,25,28,32,37-39,41,48,50,55,65,80-81H,6-8,14-15,19,21-22,24,26-27,29-31H2,1-5H3,(H2-,66,68,69,70,71,72,82,83,84)/p+1/t37-,39-,41+,48-,50-,55-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1183.34 g/mol, XLogP of 5.71, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).