methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

C36H38FN7O4 — CID 153132283

IUPACmethylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(F)cc6)c5)C4=O)C3)CC2)cc1
InChIInChI=1S/C36H38FN7O4/c1-41-35(47)48-33(40)26-4-2-23(3-5-26)24-12-16-43(17-13-24)31(45)21-42-18-14-36(22-42)15-19-44(34(36)46)28-10-11-30(38)29(20-28)32(39)25-6-8-27(37)9-7-25/h2-12,20,39-40H,13-19,21-22,38H2,1H3,(H,41,47)/b39-32+,40-33-/t36-/m0/s1
InChIKeyVWZANGQKGWUCOP-AZBFEQLJSA-N
MW651.74 g/mol
LogP4.25
Rot. Bonds7

About methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (PubChem CID 153132283) has the molecular formula C36H38FN7O4 and a molecular weight of 651.74 g/mol. Its IUPAC name is methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.

Molecular Properties

Compound Namemethylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
PubChem CID153132283
Molecular FormulaC36H38FN7O4
Molecular Weight651.74 g/mol
Exact Mass651.30
IUPAC Namemethylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(F)cc6)c5)C4=O)C3)CC2)cc1
InChIInChI=1S/C36H38FN7O4/c1-41-35(47)48-33(40)26-4-2-23(3-5-26)24-12-16-43(17-13-24)31(45)21-42-18-14-36(22-42)15-19-44(34(36)46)28-10-11-30(38)29(20-28)32(39)25-6-8-27(37)9-7-25/h2-12,20,39-40H,13-19,21-22,38H2,1H3,(H,41,47)/b39-32+,40-33-/t36-/m0/s1
InChIKeyVWZANGQKGWUCOP-AZBFEQLJSA-N
XLogP4.25
TPSA155.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.74
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The IUPAC name of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (CID 153132283) is methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.
What is the SMILES notation for methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The canonical SMILES for methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is [H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(F)cc6)c5)C4=O)C3)CC2)cc1.
What is the InChIKey of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The InChIKey is VWZANGQKGWUCOP-AZBFEQLJSA-N. The full InChI is InChI=1S/C36H38FN7O4/c1-41-35(47)48-33(40)26-4-2-23(3-5-26)24-12-16-43(17-13-24)31(45)21-42-18-14-36(22-42)15-19-44(34(36)46)28-10-11-30(38)29(20-28)32(39)25-6-8-27(37)9-7-25/h2-12,20,39-40H,13-19,21-22,38H2,1H3,(H,41,47)/b39-32+,40-33-/t36-/m0/s1.
What are the key properties of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate has a molecular weight of 651.74 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-fluorobenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is sourced from PubChem (CID 153132283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).