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

C38H38ClN7O4 — CID 158060472

About methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)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-(3-chloro-4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (PubChem CID 158060472) has the molecular formula C38H38ClN7O4 and a molecular weight of 692.22 g/mol. Its IUPAC name is methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
• PubChem CID: 158060472
• Molecular Formula: C38H38ClN7O4
• Molecular Weight: 692.22 g/mol
• Exact Mass: 691.27
• IUPAC Name: methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)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(C#C)c(Cl)c6)c5)C4=O)C3)CC2)cc1
• InChI: InChI=1S/C38H38ClN7O4/c1-3-24-4-9-28(20-31(24)39)34(41)30-21-29(10-11-32(30)40)46-19-15-38(36(46)48)14-18-44(23-38)22-33(47)45-16-12-26(13-17-45)25-5-7-27(8-6-25)35(42)50-37(49)43-2/h1,4-12,20-21,41-42H,13-19,22-23,40H2,2H3,(H,43,49)/b41-34+,42-35-/t38-/m0/s1
• InChIKey: XZQGHCCSRWYSLA-LHCCLLSASA-N
• XLogP: 4.75
• TPSA: 155.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.22
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)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-(3-chloro-4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (CID 158060472) is methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)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-(3-chloro-4-ethynylbenzenecarboximidoyl)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-(3-chloro-4-ethynylbenzenecarboximidoyl)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(C#C)c(Cl)c6)c5)C4=O)C3)CC2)cc1.

What is the InChIKey of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?

The InChIKey is XZQGHCCSRWYSLA-LHCCLLSASA-N. The full InChI is InChI=1S/C38H38ClN7O4/c1-3-24-4-9-28(20-31(24)39)34(41)30-21-29(10-11-32(30)40)46-19-15-38(36(46)48)14-18-44(23-38)22-33(47)45-16-12-26(13-17-45)25-5-7-27(8-6-25)35(42)50-37(49)43-2/h1,4-12,20-21,41-42H,13-19,22-23,40H2,2H3,(H,43,49)/b41-34+,42-35-/t38-/m0/s1.

What are the key properties of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-chloro-4-ethynylbenzenecarboximidoyl)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-(3-chloro-4-ethynylbenzenecarboximidoyl)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 692.22 g/mol, XLogP of 4.75, 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-(3-chloro-4-ethynylbenzenecarboximidoyl)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 158060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).