4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C36H45N11O3 — CID 146412187

IUPAC4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C36H45N11O3/c1-24(2)50-30-11-6-26(20-41-30)32(38)33-28(37)9-10-29(43-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34(39)42-23-40-3/h4-11,20,23-24,38H,12-19,21-22,37H2,1-3H3,(H2,39,40,42)/b38-32+/t36-/m0/s1
InChIKeyMCDRACFGEKMXQH-GAOKWTDYSA-N
MW679.83 g/mol
LogP2.40
Rot. Bonds10

About 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 146412187) has the molecular formula C36H45N11O3 and a molecular weight of 679.83 g/mol. Its IUPAC name is 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID146412187
Molecular FormulaC36H45N11O3
Molecular Weight679.83 g/mol
Exact Mass679.37
IUPAC Name4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C36H45N11O3/c1-24(2)50-30-11-6-26(20-41-30)32(38)33-28(37)9-10-29(43-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34(39)42-23-40-3/h4-11,20,23-24,38H,12-19,21-22,37H2,1-3H3,(H2,39,40,42)/b38-32+/t36-/m0/s1
InChIKeyMCDRACFGEKMXQH-GAOKWTDYSA-N
XLogP2.40
TPSA182.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.83
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 146412187) is 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is MCDRACFGEKMXQH-GAOKWTDYSA-N. The full InChI is InChI=1S/C36H45N11O3/c1-24(2)50-30-11-6-26(20-41-30)32(38)33-28(37)9-10-29(43-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34(39)42-23-40-3/h4-11,20,23-24,38H,12-19,21-22,37H2,1-3H3,(H2,39,40,42)/b38-32+/t36-/m0/s1.
What are the key properties of 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 679.83 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 146412187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).