3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C47H54FN9O4 — CID 170727111

IUPAC3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN5CCN6c7ccc8c(c7OC[C@H]6C5)CN(C5CCC(=O)NC5=O)C8=O)CC4)C3)cn2)N1CC1(F)CC1
InChIInChI=1S/C47H54FN9O4/c1-28-18-34-32(3-6-37-35(34)20-50-52-37)42(57(28)27-47(48)14-15-47)38-5-2-30(19-49-38)54-25-46(26-54)12-10-29(11-13-46)21-53-16-17-55-31(22-53)24-61-43-36-23-56(40-8-9-41(58)51-44(40)59)45(60)33(36)4-7-39(43)55/h2-7,19-20,28-29,31,40,42H,8-18,21-27H2,1H3,(H,50,52)(H,51,58,59)/t28-,31-,40?,42+/m1/s1
InChIKeyZKWZHNMDULZSPW-WZHXCHGJSA-N
MW828.01 g/mol
LogP5.14
Rot. Bonds7

About 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170727111) has the molecular formula C47H54FN9O4 and a molecular weight of 828.01 g/mol. Its IUPAC name is 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
PubChem CID170727111
Molecular FormulaC47H54FN9O4
Molecular Weight828.01 g/mol
Exact Mass827.43
IUPAC Name3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN5CCN6c7ccc8c(c7OC[C@H]6C5)CN(C5CCC(=O)NC5=O)C8=O)CC4)C3)cn2)N1CC1(F)CC1
InChIInChI=1S/C47H54FN9O4/c1-28-18-34-32(3-6-37-35(34)20-50-52-37)42(57(28)27-47(48)14-15-47)38-5-2-30(19-49-38)54-25-46(26-54)12-10-29(11-13-46)21-53-16-17-55-31(22-53)24-61-43-36-23-56(40-8-9-41(58)51-44(40)59)45(60)33(36)4-7-39(43)55/h2-7,19-20,28-29,31,40,42H,8-18,21-27H2,1H3,(H,50,52)(H,51,58,59)/t28-,31-,40?,42+/m1/s1
InChIKeyZKWZHNMDULZSPW-WZHXCHGJSA-N
XLogP5.14
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.01
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170727111) is 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN5CCN6c7ccc8c(c7OC[C@H]6C5)CN(C5CCC(=O)NC5=O)C8=O)CC4)C3)cn2)N1CC1(F)CC1.
What is the InChIKey of 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The InChIKey is ZKWZHNMDULZSPW-WZHXCHGJSA-N. The full InChI is InChI=1S/C47H54FN9O4/c1-28-18-34-32(3-6-37-35(34)20-50-52-37)42(57(28)27-47(48)14-15-47)38-5-2-30(19-49-38)54-25-46(26-54)12-10-29(11-13-46)21-53-16-17-55-31(22-53)24-61-43-36-23-56(40-8-9-41(58)51-44(40)59)45(60)33(36)4-7-39(43)55/h2-7,19-20,28-29,31,40,42H,8-18,21-27H2,1H3,(H,50,52)(H,51,58,59)/t28-,31-,40?,42+/m1/s1.
What are the key properties of 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 828.01 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).