(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine

C32H41N3O3 — CID 23647859

IUPAC(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3c(c2)NCCC3)cc1
InChIInChI=1S/C32H41N3O3/c1-36-32-8-3-2-6-27(32)23-37-18-5-19-38-28-13-11-25(12-14-28)29-15-17-33-22-31(29)35-21-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,31,33-35H,4-5,7,15-19,21-23H2,1H3/t29-,31-/m1/s1
InChIKeyKKXYEMLRFDXQTG-BVRKHOPBSA-N
MW515.70 g/mol
LogP5.27
Rot. Bonds12

About (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine

(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine (PubChem CID 23647859) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine
PubChem CID23647859
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3c(c2)NCCC3)cc1
InChIInChI=1S/C32H41N3O3/c1-36-32-8-3-2-6-27(32)23-37-18-5-19-38-28-13-11-25(12-14-28)29-15-17-33-22-31(29)35-21-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,31,33-35H,4-5,7,15-19,21-23H2,1H3/t29-,31-/m1/s1
InChIKeyKKXYEMLRFDXQTG-BVRKHOPBSA-N
XLogP5.27
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.27
H-Bond Donors ≤ 53
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 (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine?
The IUPAC name of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine (CID 23647859) is (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine.
What is the SMILES notation for (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine?
The canonical SMILES for (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3c(c2)NCCC3)cc1.
What is the InChIKey of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine?
The InChIKey is KKXYEMLRFDXQTG-BVRKHOPBSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-36-32-8-3-2-6-27(32)23-37-18-5-19-38-28-13-11-25(12-14-28)29-15-17-33-22-31(29)35-21-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,31,33-35H,4-5,7,15-19,21-23H2,1H3/t29-,31-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine?
(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine has a molecular weight of 515.70 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 23647859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).