N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride

C26H31ClN8 — CID 118715923

IUPACN'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(/C(N)=N/C(C)C)cn2)nc1.Cl
InChIInChI=1S/C26H30N8.ClH/c1-16(2)31-24(27)18-9-11-22(29-13-18)33-26-21-8-6-5-7-20(21)15-34(26)23-12-10-19(14-30-23)25(28)32-17(3)4;/h5-14,16-17H,15H2,1-4H3,(H2,27,31)(H2,28,32);1H/b33-26+;
InChIKeyQEVSBJIHCLIVCD-DAIADOJHSA-N
MW491.04 g/mol
LogP4.22
Rot. Bonds6

About N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride

N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride (PubChem CID 118715923) has the molecular formula C26H31ClN8 and a molecular weight of 491.04 g/mol. Its IUPAC name is N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride
PubChem CID118715923
Molecular FormulaC26H31ClN8
Molecular Weight491.04 g/mol
Exact Mass490.24
IUPAC NameN'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(/C(N)=N/C(C)C)cn2)nc1.Cl
InChIInChI=1S/C26H30N8.ClH/c1-16(2)31-24(27)18-9-11-22(29-13-18)33-26-21-8-6-5-7-20(21)15-34(26)23-12-10-19(14-30-23)25(28)32-17(3)4;/h5-14,16-17H,15H2,1-4H3,(H2,27,31)(H2,28,32);1H/b33-26+;
InChIKeyQEVSBJIHCLIVCD-DAIADOJHSA-N
XLogP4.22
TPSA118.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 4205
CID 4205
CID 11565518
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CID 3085219
CID 3085219
CID 3085218
CID 3085218
CID 2813100
CID 2813100
CID 11000026
CID 11000026
CID 667735
CID 667735
CID 44380878
CID 44380878
CID 53913350
CID 53913350
CID 10467350
CID 10467350
CID 15079635
CID 15079635
CID 2845974
CID 2845974

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride?
The IUPAC name of N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride (CID 118715923) is N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride.
What is the SMILES notation for N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride?
The canonical SMILES for N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride is CC(C)/N=C(\N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(/C(N)=N/C(C)C)cn2)nc1.Cl.
What is the InChIKey of N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride?
The InChIKey is QEVSBJIHCLIVCD-DAIADOJHSA-N. The full InChI is InChI=1S/C26H30N8.ClH/c1-16(2)31-24(27)18-9-11-22(29-13-18)33-26-21-8-6-5-7-20(21)15-34(26)23-12-10-19(14-30-23)25(28)32-17(3)4;/h5-14,16-17H,15H2,1-4H3,(H2,27,31)(H2,28,32);1H/b33-26+;.
What are the key properties of N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride?
N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride has a molecular weight of 491.04 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-6-[[2-[5-(N'-propan-2-ylcarbamimidoyl)-2-pyridinyl]-3H-isoindol-1-ylidene]amino]pyridine-3-carboximidamide;hydrochloride is sourced from PubChem (CID 118715923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).