3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C31H37ClN8O3 — CID 163640118

IUPAC3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(=O)N1CCN(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2CCC2CCC(C)CC2)[C@@H]2CCC[C@H]21
InChIInChI=1S/C31H37ClN8O3/c1-18-6-8-20(9-7-18)10-11-40-28-23(35-30(40)39-13-12-38(19(2)41)25-4-3-5-26(25)39)15-24(29-36-31(42)43-37-29)34-27(28)21-14-22(32)17-33-16-21/h14-18,20,25-26H,3-13H2,1-2H3,(H,36,37,42)/t18?,20?,25-,26-/m1/s1
InChIKeyIDNJUKPSQSNASS-KBZSMJFYSA-N
MW605.14 g/mol
LogP5.30
Rot. Bonds6

About 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 163640118) has the molecular formula C31H37ClN8O3 and a molecular weight of 605.14 g/mol. Its IUPAC name is 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID163640118
Molecular FormulaC31H37ClN8O3
Molecular Weight605.14 g/mol
Exact Mass604.27
IUPAC Name3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(=O)N1CCN(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2CCC2CCC(C)CC2)[C@@H]2CCC[C@H]21
InChIInChI=1S/C31H37ClN8O3/c1-18-6-8-20(9-7-18)10-11-40-28-23(35-30(40)39-13-12-38(19(2)41)25-4-3-5-26(25)39)15-24(29-36-31(42)43-37-29)34-27(28)21-14-22(32)17-33-16-21/h14-18,20,25-26H,3-13H2,1-2H3,(H,36,37,42)/t18?,20?,25-,26-/m1/s1
InChIKeyIDNJUKPSQSNASS-KBZSMJFYSA-N
XLogP5.30
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 163640118) is 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC(=O)N1CCN(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2CCC2CCC(C)CC2)[C@@H]2CCC[C@H]21.
What is the InChIKey of 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IDNJUKPSQSNASS-KBZSMJFYSA-N. The full InChI is InChI=1S/C31H37ClN8O3/c1-18-6-8-20(9-7-18)10-11-40-28-23(35-30(40)39-13-12-38(19(2)41)25-4-3-5-26(25)39)15-24(29-36-31(42)43-37-29)34-27(28)21-14-22(32)17-33-16-21/h14-18,20,25-26H,3-13H2,1-2H3,(H,36,37,42)/t18?,20?,25-,26-/m1/s1.
What are the key properties of 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 605.14 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 163640118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).