4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide

C26H34ClN7O3 — CID 152771761

IUPAC4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
SMILESCO[C@@H]1COC[C@H]1N(C)c1nc2cc(C(N)=NO)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C26H34ClN7O3/c1-15-4-6-16(7-5-15)12-34-24-19(31-26(34)33(2)21-13-37-14-22(21)36-3)9-20(25(28)32-35)30-23(24)17-8-18(27)11-29-10-17/h8-11,15-16,21-22,35H,4-7,12-14H2,1-3H3,(H2,28,32)/t15?,16?,21-,22-/m1/s1
InChIKeyRMEUNQTXOSSTBJ-KFDDOUNDSA-N
MW528.06 g/mol
LogP3.92
Rot. Bonds7

About 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide

4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 152771761) has the molecular formula C26H34ClN7O3 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
PubChem CID152771761
Molecular FormulaC26H34ClN7O3
Molecular Weight528.06 g/mol
Exact Mass527.24
IUPAC Name4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
SMILESCO[C@@H]1COC[C@H]1N(C)c1nc2cc(C(N)=NO)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C26H34ClN7O3/c1-15-4-6-16(7-5-15)12-34-24-19(31-26(34)33(2)21-13-37-14-22(21)36-3)9-20(25(28)32-35)30-23(24)17-8-18(27)11-29-10-17/h8-11,15-16,21-22,35H,4-7,12-14H2,1-3H3,(H2,28,32)/t15?,16?,21-,22-/m1/s1
InChIKeyRMEUNQTXOSSTBJ-KFDDOUNDSA-N
XLogP3.92
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.06
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide (CID 152771761) is 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide is CO[C@@H]1COC[C@H]1N(C)c1nc2cc(C(N)=NO)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
The InChIKey is RMEUNQTXOSSTBJ-KFDDOUNDSA-N. The full InChI is InChI=1S/C26H34ClN7O3/c1-15-4-6-16(7-5-15)12-34-24-19(31-26(34)33(2)21-13-37-14-22(21)36-3)9-20(25(28)32-35)30-23(24)17-8-18(27)11-29-10-17/h8-11,15-16,21-22,35H,4-7,12-14H2,1-3H3,(H2,28,32)/t15?,16?,21-,22-/m1/s1.
What are the key properties of 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 528.06 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 152771761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).