1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine

C44H50N10O4 — CID 123497562

IUPAC1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3nc4ccncc4o3)N(c3nc4ccncc4o3)C3CCN(C(c4ccccc4)c4cnc[nH]4)CC3)CC2)ccc1OC(C)C
InChIInChI=1S/C44H50N10O4/c1-4-55-39-24-31(10-11-38(39)56-30(2)3)28-51-20-14-33(15-21-51)53(43-49-35-12-18-45-26-40(35)57-43)54(44-50-36-13-19-46-27-41(36)58-44)34-16-22-52(23-17-34)42(37-25-47-29-48-37)32-8-6-5-7-9-32/h5-13,18-19,24-27,29-30,33-34,42H,4,14-17,20-23,28H2,1-3H3,(H,47,48)
InChIKeyLEQKGDUPKNMFEB-UHFFFAOYSA-N
MW782.95 g/mol
LogP7.81
Rot. Bonds14

About 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine

1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine (PubChem CID 123497562) has the molecular formula C44H50N10O4 and a molecular weight of 782.95 g/mol. Its IUPAC name is 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine
PubChem CID123497562
Molecular FormulaC44H50N10O4
Molecular Weight782.95 g/mol
Exact Mass782.40
IUPAC Name1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3nc4ccncc4o3)N(c3nc4ccncc4o3)C3CCN(C(c4ccccc4)c4cnc[nH]4)CC3)CC2)ccc1OC(C)C
InChIInChI=1S/C44H50N10O4/c1-4-55-39-24-31(10-11-38(39)56-30(2)3)28-51-20-14-33(15-21-51)53(43-49-35-12-18-45-26-40(35)57-43)54(44-50-36-13-19-46-27-41(36)58-44)34-16-22-52(23-17-34)42(37-25-47-29-48-37)32-8-6-5-7-9-32/h5-13,18-19,24-27,29-30,33-34,42H,4,14-17,20-23,28H2,1-3H3,(H,47,48)
InChIKeyLEQKGDUPKNMFEB-UHFFFAOYSA-N
XLogP7.81
TPSA137.94 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine?
The IUPAC name of 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine (CID 123497562) is 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine.
What is the SMILES notation for 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine?
The canonical SMILES for 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine is CCOc1cc(CN2CCC(N(c3nc4ccncc4o3)N(c3nc4ccncc4o3)C3CCN(C(c4ccccc4)c4cnc[nH]4)CC3)CC2)ccc1OC(C)C.
What is the InChIKey of 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine?
The InChIKey is LEQKGDUPKNMFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N10O4/c1-4-55-39-24-31(10-11-38(39)56-30(2)3)28-51-20-14-33(15-21-51)53(43-49-35-12-18-45-26-40(35)57-43)54(44-50-36-13-19-46-27-41(36)58-44)34-16-22-52(23-17-34)42(37-25-47-29-48-37)32-8-6-5-7-9-32/h5-13,18-19,24-27,29-30,33-34,42H,4,14-17,20-23,28H2,1-3H3,(H,47,48).
What are the key properties of 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine?
1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine has a molecular weight of 782.95 g/mol, XLogP of 7.81, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-[1-[1H-imidazol-5-yl(phenyl)methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine is sourced from PubChem (CID 123497562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).