2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide

C47H58FN9O4 — CID 170728080

IUPAC2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C/c1c(N)ccc2c1CCN(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N(C(CCC=O)C(=O)NC)C6)C3)cn1
InChIInChI=1S/C47H58FN9O4/c1-51-44(59)40(3-2-18-58)57-26-31-19-41-42(20-36(31)45(57)60)61-28-33-27-53(16-17-56(33)41)25-30-21-46(22-30)11-14-54(15-12-46)32-4-7-39(52-24-32)43-35-5-6-38(50)37(23-49)34(35)8-13-55(43)29-47(48)9-10-47/h4-7,18-20,23-24,30,33,40,43,49H,2-3,8-17,21-22,25-29,50H2,1H3,(H,51,59)/b49-23+
InChIKeyDWBFJLFRXNOUDM-JCAANHDBSA-N
MW832.04 g/mol
LogP4.74
Rot. Bonds12

About 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide

2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide (PubChem CID 170728080) has the molecular formula C47H58FN9O4 and a molecular weight of 832.04 g/mol. Its IUPAC name is 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide
PubChem CID170728080
Molecular FormulaC47H58FN9O4
Molecular Weight832.04 g/mol
Exact Mass831.46
IUPAC Name2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C/c1c(N)ccc2c1CCN(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N(C(CCC=O)C(=O)NC)C6)C3)cn1
InChIInChI=1S/C47H58FN9O4/c1-51-44(59)40(3-2-18-58)57-26-31-19-41-42(20-36(31)45(57)60)61-28-33-27-53(16-17-56(33)41)25-30-21-46(22-30)11-14-54(15-12-46)32-4-7-39(52-24-32)43-35-5-6-38(50)37(23-49)34(35)8-13-55(43)29-47(48)9-10-47/h4-7,18-20,23-24,30,33,40,43,49H,2-3,8-17,21-22,25-29,50H2,1H3,(H,51,59)/b49-23+
InChIKeyDWBFJLFRXNOUDM-JCAANHDBSA-N
XLogP4.74
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.04
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

US20240423977, Example I-30
CID 175664376
N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 146502151
N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684234
N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684254
N-[5-[6-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684261
N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,3-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684269
N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684278
N-[5-[6-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684295
N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684304
N-[5-[6-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684305
N-[5-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684327
N-[5-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;ethane;molecular hydrogen
CID 154684328

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide (CID 170728080) is 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide is [H]/N=C/c1c(N)ccc2c1CCN(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N(C(CCC=O)C(=O)NC)C6)C3)cn1.
What is the InChIKey of 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide?
The InChIKey is DWBFJLFRXNOUDM-JCAANHDBSA-N. The full InChI is InChI=1S/C47H58FN9O4/c1-51-44(59)40(3-2-18-58)57-26-31-19-41-42(20-36(31)45(57)60)61-28-33-27-53(16-17-56(33)41)25-30-21-46(22-30)11-14-54(15-12-46)32-4-7-39(52-24-32)43-35-5-6-38(50)37(23-49)34(35)8-13-55(43)29-47(48)9-10-47/h4-7,18-20,23-24,30,33,40,43,49H,2-3,8-17,21-22,25-29,50H2,1H3,(H,51,59)/b49-23+.
What are the key properties of 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide?
2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide has a molecular weight of 832.04 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[7-[6-[6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170728080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).