4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide

C23H31N5O — CID 137174031

IUPAC4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide
SMILESCC(C)N1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C23H31N5O/c1-15(2)28-13-16-8-9-19(12-17(16)14-28)27-22(24)21-20(10-11-25-23(21)29)26-18-6-4-3-5-7-18/h8-12,15,18H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyHOSWWXNQZLLSFK-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.88
Rot. Bonds5

About 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide (PubChem CID 137174031) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide
PubChem CID137174031
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide
SMILESCC(C)N1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C23H31N5O/c1-15(2)28-13-16-8-9-19(12-17(16)14-28)27-22(24)21-20(10-11-25-23(21)29)26-18-6-4-3-5-7-18/h8-12,15,18H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyHOSWWXNQZLLSFK-UHFFFAOYSA-N
XLogP3.88
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide (CID 137174031) is 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide is CC(C)N1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide?
The InChIKey is HOSWWXNQZLLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-15(2)28-13-16-8-9-19(12-17(16)14-28)27-22(24)21-20(10-11-25-23(21)29)26-18-6-4-3-5-7-18/h8-12,15,18H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide has a molecular weight of 393.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137174031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).