N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide

C40H45N9O3 — CID 158467988

About N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide

N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide (PubChem CID 158467988) has the molecular formula C40H45N9O3 and a molecular weight of 699.86 g/mol. Its IUPAC name is N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide
• PubChem CID: 158467988
• Molecular Formula: C40H45N9O3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.36
• IUPAC Name: N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\c1ccc2oc(C(C)C)nc2c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C
• InChI: InChI=1S/C40H45N9O3/c1-25(2)38-45-31-21-30(10-11-32(31)52-38)35(41)36-26(3)5-12-33(46-36)49-20-16-40(39(49)51)15-19-47(23-40)22-34(50)48-17-13-28(14-18-48)27-6-8-29(9-7-27)37(42)44-24-43-4/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3,(H2,42,43,44)/b41-35+/t40-/m0/s1
• InChIKey: HFZNUTNZIXFUED-ATFFIEELSA-N
• XLogP: 5.18
• TPSA: 157.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide?

The IUPAC name of N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide (CID 158467988) is N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide.

What is the SMILES notation for N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide?

The canonical SMILES for N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide is [H]/N=C(\c1ccc2oc(C(C)C)nc2c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C.

What is the InChIKey of N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide?

The InChIKey is HFZNUTNZIXFUED-ATFFIEELSA-N. The full InChI is InChI=1S/C40H45N9O3/c1-25(2)38-45-31-21-30(10-11-32(31)52-38)35(41)36-26(3)5-12-33(46-36)49-20-16-40(39(49)51)15-19-47(23-40)22-34(50)48-17-13-28(14-18-48)27-6-8-29(9-7-27)37(42)44-24-43-4/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3,(H2,42,43,44)/b41-35+/t40-/m0/s1.

What are the key properties of N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide?

N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide has a molecular weight of 699.86 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(methyliminomethyl)-4-[1-[2-[(5S)-2-[5-methyl-6-(2-propan-2-yl-1,3-benzoxazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 158467988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).