2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate

C35H38N4O5S — CID 170433300

IUPAC2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CCOS(C)(=O)=O)CC3)c21
InChIInChI=1S/C35H38N4O5S/c1-38-34-29(14-9-15-31(34)39-21-18-26(19-22-39)20-23-44-45(2,40)41)33(37-38)30-16-17-32(42-24-27-10-5-3-6-11-27)36-35(30)43-25-28-12-7-4-8-13-28/h3-17,26H,18-25H2,1-2H3
InChIKeyPVZPPNJBJQJOCT-UHFFFAOYSA-N
MW626.78 g/mol
LogP6.38
Rot. Bonds12

About 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate

2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate (PubChem CID 170433300) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
PubChem CID170433300
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC Name2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CCOS(C)(=O)=O)CC3)c21
InChIInChI=1S/C35H38N4O5S/c1-38-34-29(14-9-15-31(34)39-21-18-26(19-22-39)20-23-44-45(2,40)41)33(37-38)30-16-17-32(42-24-27-10-5-3-6-11-27)36-35(30)43-25-28-12-7-4-8-13-28/h3-17,26H,18-25H2,1-2H3
InChIKeyPVZPPNJBJQJOCT-UHFFFAOYSA-N
XLogP6.38
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate (CID 170433300) is 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CCOS(C)(=O)=O)CC3)c21.
What is the InChIKey of 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is PVZPPNJBJQJOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-38-34-29(14-9-15-31(34)39-21-18-26(19-22-39)20-23-44-45(2,40)41)33(37-38)30-16-17-32(42-24-27-10-5-3-6-11-27)36-35(30)43-25-28-12-7-4-8-13-28/h3-17,26H,18-25H2,1-2H3.
What are the key properties of 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate?
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 626.78 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 170433300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).