3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione

C47H56FN9O4 — CID 170727352

About 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione

3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione (PubChem CID 170727352) has the molecular formula C47H56FN9O4 and a molecular weight of 830.02 g/mol. Its IUPAC name is 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione
• PubChem CID: 170727352
• Molecular Formula: C47H56FN9O4
• Molecular Weight: 830.02 g/mol
• Exact Mass: 829.44
• IUPAC Name: 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione
• SMILES: [H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N(C2CCC(=O)NC2=O)C6)C3)cn1
• InChI: InChI=1S/C47H56FN9O4/c1-28-16-35-33(3-4-37(50)36(35)21-49)43(57(28)27-47(48)8-9-47)38-5-2-31(22-51-38)54-12-10-46(11-13-54)19-29(20-46)23-53-14-15-55-32(25-53)26-61-41-18-34-30(17-40(41)55)24-56(45(34)60)39-6-7-42(58)52-44(39)59/h2-5,17-18,21-22,28-29,32,39,43,49H,6-16,19-20,23-27,50H2,1H3,(H,52,58,59)/b49-21+/t28-,32?,39?,43?/m1/s1
• InChIKey: OUVHSGXXLHEHAG-QMEFNZHXSA-N
• XLogP: 4.84
• TPSA: 151.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.02
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione (CID 170727352) is 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione is [H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N(C2CCC(=O)NC2=O)C6)C3)cn1.

What is the InChIKey of 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione?

The InChIKey is OUVHSGXXLHEHAG-QMEFNZHXSA-N. The full InChI is InChI=1S/C47H56FN9O4/c1-28-16-35-33(3-4-37(50)36(35)21-49)43(57(28)27-47(48)8-9-47)38-5-2-31(22-51-38)54-12-10-46(11-13-54)19-29(20-46)23-53-14-15-55-32(25-53)26-61-41-18-34-30(17-40(41)55)24-56(45(34)60)39-6-7-42(58)52-44(39)59/h2-5,17-18,21-22,28-29,32,39,43,49H,6-16,19-20,23-27,50H2,1H3,(H,52,58,59)/b49-21+/t28-,32?,39?,43?/m1/s1.

What are the key properties of 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione?

3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione has a molecular weight of 830.02 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[7-[6-[(3R)-6-amino-2-[(1-fluorocyclopropyl)methyl]-5-methanimidoyl-3-methyl-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]piperidine-2,6-dione is sourced from PubChem (CID 170727352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).