2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol

C33H42N2O4S — CID 166863954

IUPAC2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol
SMILESCc1ccc(SCCCN(C)CCOCCO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C33H42N2O4S/c1-25-8-11-28(40-21-5-16-35(2)17-19-37-20-18-36)22-26(25)24-38-33(13-14-33)31-23-34-15-12-29(31)30-6-3-4-7-32(30)39-27-9-10-27/h3-4,6-8,11-12,15,22-23,27,36H,5,9-10,13-14,16-21,24H2,1-2H3
InChIKeyNQHKDELDLXTMJU-UHFFFAOYSA-N
MW562.78 g/mol
LogP6.23
Rot. Bonds17

About 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol

2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol (PubChem CID 166863954) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol
PubChem CID166863954
Molecular FormulaC33H42N2O4S
Molecular Weight562.78 g/mol
Exact Mass562.29
IUPAC Name2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol
SMILESCc1ccc(SCCCN(C)CCOCCO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C33H42N2O4S/c1-25-8-11-28(40-21-5-16-35(2)17-19-37-20-18-36)22-26(25)24-38-33(13-14-33)31-23-34-15-12-29(31)30-6-3-4-7-32(30)39-27-9-10-27/h3-4,6-8,11-12,15,22-23,27,36H,5,9-10,13-14,16-21,24H2,1-2H3
InChIKeyNQHKDELDLXTMJU-UHFFFAOYSA-N
XLogP6.23
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol (CID 166863954) is 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol is Cc1ccc(SCCCN(C)CCOCCO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol?
The InChIKey is NQHKDELDLXTMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-25-8-11-28(40-21-5-16-35(2)17-19-37-20-18-36)22-26(25)24-38-33(13-14-33)31-23-34-15-12-29(31)30-6-3-4-7-32(30)39-27-9-10-27/h3-4,6-8,11-12,15,22-23,27,36H,5,9-10,13-14,16-21,24H2,1-2H3.
What are the key properties of 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol?
2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol has a molecular weight of 562.78 g/mol, XLogP of 6.23, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl-methylamino]ethoxy]ethanol is sourced from PubChem (CID 166863954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).