7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline

C32H40N2O4 — CID 25099190

IUPAC7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
InChIInChI=1S/C32H40N2O4/c1-35-31-8-3-2-6-27(31)23-36-18-5-19-37-28-13-11-25(12-14-28)29-15-17-33-21-32(29)38-22-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,32-34H,4-5,7,15-19,21-23H2,1H3/t29-,32+/m1/s1
InChIKeyUXRWZYYMQOXLII-PPTMTGTBSA-N
MW516.68 g/mol
LogP5.70
Rot. Bonds12

About 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline

7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 25099190) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline
PubChem CID25099190
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
InChIInChI=1S/C32H40N2O4/c1-35-31-8-3-2-6-27(31)23-36-18-5-19-37-28-13-11-25(12-14-28)29-15-17-33-21-32(29)38-22-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,32-34H,4-5,7,15-19,21-23H2,1H3/t29-,32+/m1/s1
InChIKeyUXRWZYYMQOXLII-PPTMTGTBSA-N
XLogP5.70
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline (CID 25099190) is 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1.
What is the InChIKey of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is UXRWZYYMQOXLII-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-35-31-8-3-2-6-27(31)23-36-18-5-19-37-28-13-11-25(12-14-28)29-15-17-33-21-32(29)38-22-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,32-34H,4-5,7,15-19,21-23H2,1H3/t29-,32+/m1/s1.
What are the key properties of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline?
7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 516.68 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 25099190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).