ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate

C32H37N3O4 — CID 118653638

IUPACethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1cccc(OCc2cnc(-c3ccnc(OC)c3)c(C3=CCCC3(C)C)n2)c1)C1CC1
InChIInChI=1S/C32H37N3O4/c1-5-38-29(36)18-26(21-11-12-21)22-8-6-9-25(16-22)39-20-24-19-34-30(23-13-15-33-28(17-23)37-4)31(35-24)27-10-7-14-32(27,2)3/h6,8-10,13,15-17,19,21,26H,5,7,11-12,14,18,20H2,1-4H3/t26-/m0/s1
InChIKeyQHIHHIAZXBIIAG-SANMLTNESA-N
MW527.67 g/mol
LogP6.78
Rot. Bonds11

About ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate

ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 118653638) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
PubChem CID118653638
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Nameethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1cccc(OCc2cnc(-c3ccnc(OC)c3)c(C3=CCCC3(C)C)n2)c1)C1CC1
InChIInChI=1S/C32H37N3O4/c1-5-38-29(36)18-26(21-11-12-21)22-8-6-9-25(16-22)39-20-24-19-34-30(23-13-15-33-28(17-23)37-4)31(35-24)27-10-7-14-32(27,2)3/h6,8-10,13,15-17,19,21,26H,5,7,11-12,14,18,20H2,1-4H3/t26-/m0/s1
InChIKeyQHIHHIAZXBIIAG-SANMLTNESA-N
XLogP6.78
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate (CID 118653638) is ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate is CCOC(=O)C[C@H](c1cccc(OCc2cnc(-c3ccnc(OC)c3)c(C3=CCCC3(C)C)n2)c1)C1CC1.
What is the InChIKey of ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
The InChIKey is QHIHHIAZXBIIAG-SANMLTNESA-N. The full InChI is InChI=1S/C32H37N3O4/c1-5-38-29(36)18-26(21-11-12-21)22-8-6-9-25(16-22)39-20-24-19-34-30(23-13-15-33-28(17-23)37-4)31(35-24)27-10-7-14-32(27,2)3/h6,8-10,13,15-17,19,21,26H,5,7,11-12,14,18,20H2,1-4H3/t26-/m0/s1.
What are the key properties of ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 527.67 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118653638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).