4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine

C28H40N4O4S — CID 45275406

IUPAC4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(CN5CCOCC5)cn4)CC3)ccc2C1
InChIInChI=1S/C28H40N4O4S/c1-37(33,34)32-13-10-25-19-27(6-5-26(25)22-32)36-16-2-3-23-8-11-31(12-9-23)28-7-4-24(20-29-28)21-30-14-17-35-18-15-30/h4-7,19-20,23H,2-3,8-18,21-22H2,1H3
InChIKeyOSBQMSPSIOLQRE-UHFFFAOYSA-N
MW528.72 g/mol
LogP3.31
Rot. Bonds9

About 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine

4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine (PubChem CID 45275406) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine
PubChem CID45275406
Molecular FormulaC28H40N4O4S
Molecular Weight528.72 g/mol
Exact Mass528.28
IUPAC Name4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(CN5CCOCC5)cn4)CC3)ccc2C1
InChIInChI=1S/C28H40N4O4S/c1-37(33,34)32-13-10-25-19-27(6-5-26(25)22-32)36-16-2-3-23-8-11-31(12-9-23)28-7-4-24(20-29-28)21-30-14-17-35-18-15-30/h4-7,19-20,23H,2-3,8-18,21-22H2,1H3
InChIKeyOSBQMSPSIOLQRE-UHFFFAOYSA-N
XLogP3.31
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine (CID 45275406) is 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(CN5CCOCC5)cn4)CC3)ccc2C1.
What is the InChIKey of 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine?
The InChIKey is OSBQMSPSIOLQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-37(33,34)32-13-10-25-19-27(6-5-26(25)22-32)36-16-2-3-23-8-11-31(12-9-23)28-7-4-24(20-29-28)21-30-14-17-35-18-15-30/h4-7,19-20,23H,2-3,8-18,21-22H2,1H3.
What are the key properties of 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine?
4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine has a molecular weight of 528.72 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 45275406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).