4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine

C33H35N5O — CID 142350141

IUPAC4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine
SMILESC#Cc1ccc(C2CCN(C(=C)c3cc(-c4nc5cc(N6CCOCC6)ncc5[nH]4)c(C)cc3C)CC2)cc1
InChIInChI=1S/C33H35N5O/c1-5-25-6-8-26(9-7-25)27-10-12-37(13-11-27)24(4)28-19-29(23(3)18-22(28)2)33-35-30-20-32(34-21-31(30)36-33)38-14-16-39-17-15-38/h1,6-9,18-21,27H,4,10-17H2,2-3H3,(H,35,36)
InChIKeyQRYIXLDTMMNGLW-UHFFFAOYSA-N
MW517.68 g/mol
LogP5.91
Rot. Bonds5

About 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine

4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine (PubChem CID 142350141) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine
PubChem CID142350141
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC Name4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine
SMILESC#Cc1ccc(C2CCN(C(=C)c3cc(-c4nc5cc(N6CCOCC6)ncc5[nH]4)c(C)cc3C)CC2)cc1
InChIInChI=1S/C33H35N5O/c1-5-25-6-8-26(9-7-25)27-10-12-37(13-11-27)24(4)28-19-29(23(3)18-22(28)2)33-35-30-20-32(34-21-31(30)36-33)38-14-16-39-17-15-38/h1,6-9,18-21,27H,4,10-17H2,2-3H3,(H,35,36)
InChIKeyQRYIXLDTMMNGLW-UHFFFAOYSA-N
XLogP5.91
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine?
The IUPAC name of 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine (CID 142350141) is 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine is C#Cc1ccc(C2CCN(C(=C)c3cc(-c4nc5cc(N6CCOCC6)ncc5[nH]4)c(C)cc3C)CC2)cc1.
What is the InChIKey of 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine?
The InChIKey is QRYIXLDTMMNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/c1-5-25-6-8-26(9-7-25)27-10-12-37(13-11-27)24(4)28-19-29(23(3)18-22(28)2)33-35-30-20-32(34-21-31(30)36-33)38-14-16-39-17-15-38/h1,6-9,18-21,27H,4,10-17H2,2-3H3,(H,35,36).
What are the key properties of 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine?
4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine has a molecular weight of 517.68 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine is sourced from PubChem (CID 142350141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).