1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one

C47H56N6O7 — CID 150427016

IUPAC1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(CC4CCCCC4)C(=O)C(CC4CCCCC4)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC
InChIInChI=1S/C47H56N6O7/c1-55-37-19-29(20-38(56-2)44(37)59-5)35-25-50-46-41(52-35)33(23-48-46)31(17-27-13-9-7-10-14-27)43(54)32(18-28-15-11-8-12-16-28)34-24-49-47-42(34)53-36(26-51-47)30-21-39(57-3)45(60-6)40(22-30)58-4/h19-28,31-32H,7-18H2,1-6H3,(H,48,50)(H,49,51)
InChIKeyHIYYOMQTDHOWLZ-UHFFFAOYSA-N
MW817.00 g/mol
LogP9.99
Rot. Bonds16

About 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one

1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one (PubChem CID 150427016) has the molecular formula C47H56N6O7 and a molecular weight of 817.00 g/mol. Its IUPAC name is 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one
PubChem CID150427016
Molecular FormulaC47H56N6O7
Molecular Weight817.00 g/mol
Exact Mass816.42
IUPAC Name1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(CC4CCCCC4)C(=O)C(CC4CCCCC4)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC
InChIInChI=1S/C47H56N6O7/c1-55-37-19-29(20-38(56-2)44(37)59-5)35-25-50-46-41(52-35)33(23-48-46)31(17-27-13-9-7-10-14-27)43(54)32(18-28-15-11-8-12-16-28)34-24-49-47-42(34)53-36(26-51-47)30-21-39(57-3)45(60-6)40(22-30)58-4/h19-28,31-32H,7-18H2,1-6H3,(H,48,50)(H,49,51)
InChIKeyHIYYOMQTDHOWLZ-UHFFFAOYSA-N
XLogP9.99
TPSA155.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
The IUPAC name of 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one (CID 150427016) is 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one.
What is the SMILES notation for 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
The canonical SMILES for 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one is COc1cc(-c2cnc3[nH]cc(C(CC4CCCCC4)C(=O)C(CC4CCCCC4)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC.
What is the InChIKey of 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
The InChIKey is HIYYOMQTDHOWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O7/c1-55-37-19-29(20-38(56-2)44(37)59-5)35-25-50-46-41(52-35)33(23-48-46)31(17-27-13-9-7-10-14-27)43(54)32(18-28-15-11-8-12-16-28)34-24-49-47-42(34)53-36(26-51-47)30-21-39(57-3)45(60-6)40(22-30)58-4/h19-28,31-32H,7-18H2,1-6H3,(H,48,50)(H,49,51).
What are the key properties of 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one has a molecular weight of 817.00 g/mol, XLogP of 9.99, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclohexyl-2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one is sourced from PubChem (CID 150427016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).