6-[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)pyridine-3-carboximidamide

C35H44N12O3 — CID 154586806

IUPAC6-[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)pyridine-3-carboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H44N12O3/c1-23(2)50-29-9-5-24(18-41-29)31(37)32-26(36)6-8-28(43-32)47-13-11-35(34(47)49)10-12-44(21-35)20-30(48)46-16-14-45(15-17-46)27-7-4-25(19-40-27)33(38)42-22-39-3/h4-9,18-19,22-23,37H,10-17,20-21,36H2,1-3H3,(H2,38,39,42)/b37-31+/t35-/m0/s1
InChIKeyFKNGHOIFXOAYQS-SOYLYEQHSA-N
MW680.82 g/mol
LogP1.80
Rot. Bonds10

About 6-[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)pyridine-3-carboximidamide

6-[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)pyridine-3-carboximidamide (PubChem CID 154586806) has the molecular formula C35H44N12O3 and a molecular weight of 680.82 g/mol. Its IUPAC name is 6-[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)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[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)pyridine-3-carboximidamide
PubChem CID154586806
Molecular FormulaC35H44N12O3
Molecular Weight680.82 g/mol
Exact Mass680.37
IUPAC Name6-[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)pyridine-3-carboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H44N12O3/c1-23(2)50-29-9-5-24(18-41-29)31(37)32-26(36)6-8-28(43-32)47-13-11-35(34(47)49)10-12-44(21-35)20-30(48)46-16-14-45(15-17-46)27-7-4-25(19-40-27)33(38)42-22-39-3/h4-9,18-19,22-23,37H,10-17,20-21,36H2,1-3H3,(H2,38,39,42)/b37-31+/t35-/m0/s1
InChIKeyFKNGHOIFXOAYQS-SOYLYEQHSA-N
XLogP1.80
TPSA195.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 6-[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)pyridine-3-carboximidamide?
The IUPAC name of 6-[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)pyridine-3-carboximidamide (CID 154586806) is 6-[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)pyridine-3-carboximidamide.
What is the SMILES notation for 6-[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)pyridine-3-carboximidamide?
The canonical SMILES for 6-[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)pyridine-3-carboximidamide is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 6-[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)pyridine-3-carboximidamide?
The InChIKey is FKNGHOIFXOAYQS-SOYLYEQHSA-N. The full InChI is InChI=1S/C35H44N12O3/c1-23(2)50-29-9-5-24(18-41-29)31(37)32-26(36)6-8-28(43-32)47-13-11-35(34(47)49)10-12-44(21-35)20-30(48)46-16-14-45(15-17-46)27-7-4-25(19-40-27)33(38)42-22-39-3/h4-9,18-19,22-23,37H,10-17,20-21,36H2,1-3H3,(H2,38,39,42)/b37-31+/t35-/m0/s1.
What are the key properties of 6-[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)pyridine-3-carboximidamide?
6-[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)pyridine-3-carboximidamide has a molecular weight of 680.82 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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)pyridine-3-carboximidamide is sourced from PubChem (CID 154586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).