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

C37H43N9O4 — CID 154586827

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC)c(OC)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C37H43N9O4/c1-41-23-42-35(40)26-6-4-24(5-7-26)25-12-16-45(17-13-25)32(47)21-44-18-14-37(22-44)15-19-46(36(37)48)31-11-9-28(38)34(43-31)33(39)27-8-10-29(49-2)30(20-27)50-3/h4-12,20,23,39H,13-19,21-22,38H2,1-3H3,(H2,40,41,42)/b39-33+/t37-/m0/s1
InChIKeyVTQIQUUWDUVVJX-PDLIPREDSA-N
MW677.81 g/mol
LogP3.21
Rot. Bonds10

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

4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154586827) has the molecular formula C37H43N9O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID154586827
Molecular FormulaC37H43N9O4
Molecular Weight677.81 g/mol
Exact Mass677.34
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC)c(OC)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C37H43N9O4/c1-41-23-42-35(40)26-6-4-24(5-7-26)25-12-16-45(17-13-25)32(47)21-44-18-14-37(22-44)15-19-46(36(37)48)31-11-9-28(38)34(43-31)33(39)27-8-10-29(49-2)30(20-27)50-3/h4-12,20,23,39H,13-19,21-22,38H2,1-3H3,(H2,40,41,42)/b39-33+/t37-/m0/s1
InChIKeyVTQIQUUWDUVVJX-PDLIPREDSA-N
XLogP3.21
TPSA175.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.81
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154586827) is 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(OC)c(OC)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is VTQIQUUWDUVVJX-PDLIPREDSA-N. The full InChI is InChI=1S/C37H43N9O4/c1-41-23-42-35(40)26-6-4-24(5-7-26)25-12-16-45(17-13-25)32(47)21-44-18-14-37(22-44)15-19-46(36(37)48)31-11-9-28(38)34(43-31)33(39)27-8-10-29(49-2)30(20-27)50-3/h4-12,20,23,39H,13-19,21-22,38H2,1-3H3,(H2,40,41,42)/b39-33+/t37-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 677.81 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(3,4-dimethoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 154586827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).