2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide

C29H39ClN8O2 — CID 136640234

IUPAC2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(/C(N)=N/O)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1
InChIInChI=1S/C29H39ClN8O2/c1-17-7-9-18(10-8-17)16-38-26-21(34-29(38)37-11-12-40-24-6-4-5-23(24)37)14-22(27(31)35-39)33-25(26)20-13-19(30)15-32-28(20)36(2)3/h13-15,17-18,23-24,39H,4-12,16H2,1-3H3,(H2,31,35)/t17?,18?,23-,24-/m1/s1
InChIKeyZTXVDEITDKAOII-ZYTVHREMSA-N
MW567.14 g/mol
LogP4.89
Rot. Bonds6

About 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide

2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 136640234) has the molecular formula C29H39ClN8O2 and a molecular weight of 567.14 g/mol. Its IUPAC name is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

Compound Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
PubChem CID136640234
Molecular FormulaC29H39ClN8O2
Molecular Weight567.14 g/mol
Exact Mass566.29
IUPAC Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(/C(N)=N/O)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1
InChIInChI=1S/C29H39ClN8O2/c1-17-7-9-18(10-8-17)16-38-26-21(34-29(38)37-11-12-40-24-6-4-5-23(24)37)14-22(27(31)35-39)33-25(26)20-13-19(30)15-32-28(20)36(2)3/h13-15,17-18,23-24,39H,4-12,16H2,1-3H3,(H2,31,35)/t17?,18?,23-,24-/m1/s1
InChIKeyZTXVDEITDKAOII-ZYTVHREMSA-N
XLogP4.89
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.14
LogP ≤ 54.89
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 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
The IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide (CID 136640234) is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide.
What is the SMILES notation for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
The canonical SMILES for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(/C(N)=N/O)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1.
What is the InChIKey of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
The InChIKey is ZTXVDEITDKAOII-ZYTVHREMSA-N. The full InChI is InChI=1S/C29H39ClN8O2/c1-17-7-9-18(10-8-17)16-38-26-21(34-29(38)37-11-12-40-24-6-4-5-23(24)37)14-22(27(31)35-39)33-25(26)20-13-19(30)15-32-28(20)36(2)3/h13-15,17-18,23-24,39H,4-12,16H2,1-3H3,(H2,31,35)/t17?,18?,23-,24-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide?
2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 567.14 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[5-chloro-2-(dimethylamino)-3-pyridinyl]-N'-hydroxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 136640234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).