1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C66H76N14O5 — CID 176976977

About 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976977) has the molecular formula C66H76N14O5 and a molecular weight of 1145.43 g/mol. Its IUPAC name is 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976977
• Molecular Formula: C66H76N14O5
• Molecular Weight: 1145.43 g/mol
• Exact Mass: 1144.61
• IUPAC Name: 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=C(/C(=C\c1c(COCc2ccc3c(c2)[nH]c(=O)c2nn(C(C(=O)N4CCCC4C(=O)NCc4ccc(-c5ccnn5CC)cc4)C(C)C)cc23)nc(OCC23CCCN2CCC3)nc1N1CC2CC1CN2)C1CC1)c1c(C)ccc2[nH]ncc12
• InChI: InChI=1S/C66H76N14O5/c1-6-79-56(21-24-70-79)45-15-12-42(13-16-45)31-68-62(81)57-10-7-27-77(57)64(83)60(39(2)3)80-35-52-48-19-14-43(28-54(48)71-63(82)59(52)75-80)36-84-37-55-50(30-49(44-17-18-44)41(5)58-40(4)11-20-53-51(58)33-69-74-53)61(78-34-46-29-47(78)32-67-46)73-65(72-55)85-38-66-22-8-25-76(66)26-9-23-66/h11-16,19-21,24,28,30,33,35,39,44,46-47,57,60,67H,5-10,17-18,22-23,25-27,29,31-32,34,36-38H2,1-4H3,(H,68,81)(H,69,74)(H,71,82)/b49-30+
• InChIKey: MSRDOWMUHMHKRB-OUFTWPDZSA-N
• XLogP: 9.02
• TPSA: 209.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.43
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976977) is 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=C(/C(=C\c1c(COCc2ccc3c(c2)[nH]c(=O)c2nn(C(C(=O)N4CCCC4C(=O)NCc4ccc(-c5ccnn5CC)cc4)C(C)C)cc23)nc(OCC23CCCN2CCC3)nc1N1CC2CC1CN2)C1CC1)c1c(C)ccc2[nH]ncc12.

What is the InChIKey of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MSRDOWMUHMHKRB-OUFTWPDZSA-N. The full InChI is InChI=1S/C66H76N14O5/c1-6-79-56(21-24-70-79)45-15-12-42(13-16-45)31-68-62(81)57-10-7-27-77(57)64(83)60(39(2)3)80-35-52-48-19-14-43(28-54(48)71-63(82)59(52)75-80)36-84-37-55-50(30-49(44-17-18-44)41(5)58-40(4)11-20-53-51(58)33-69-74-53)61(78-34-46-29-47(78)32-67-46)73-65(72-55)85-38-66-22-8-25-76(66)26-9-23-66/h11-16,19-21,24,28,30,33,35,39,44,46-47,57,60,67H,5-10,17-18,22-23,25-27,29,31-32,34,36-38H2,1-4H3,(H,68,81)(H,69,74)(H,71,82)/b49-30+.

What are the key properties of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1145.43 g/mol, XLogP of 9.02, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).