[(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol

C35H39NO6 — CID 134387350

IUPAC[(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2[C@H](CO)CNC[C@@H]2OCc2cc(OC)c3cc#ccc3c2)cc1
InChIInChI=1S/C35H39NO6/c1-38-32-11-6-4-9-28(32)24-40-16-7-17-41-30-14-12-26(13-15-30)35-29(22-37)20-36-21-34(35)42-23-25-18-27-8-3-5-10-31(27)33(19-25)39-2/h4,6,8-15,18-19,29,34-37H,7,16-17,20-24H2,1-2H3/t29-,34-,35-/m0/s1
InChIKeyDNKADCISIZWEAH-LCFCVFAESA-N
MW569.70 g/mol
LogP5.32
Rot. Bonds14

About [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol

[(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol (PubChem CID 134387350) has the molecular formula C35H39NO6 and a molecular weight of 569.70 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol
PubChem CID134387350
Molecular FormulaC35H39NO6
Molecular Weight569.70 g/mol
Exact Mass569.28
IUPAC Name[(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2[C@H](CO)CNC[C@@H]2OCc2cc(OC)c3cc#ccc3c2)cc1
InChIInChI=1S/C35H39NO6/c1-38-32-11-6-4-9-28(32)24-40-16-7-17-41-30-14-12-26(13-15-30)35-29(22-37)20-36-21-34(35)42-23-25-18-27-8-3-5-10-31(27)33(19-25)39-2/h4,6,8-15,18-19,29,34-37H,7,16-17,20-24H2,1-2H3/t29-,34-,35-/m0/s1
InChIKeyDNKADCISIZWEAH-LCFCVFAESA-N
XLogP5.32
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
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 [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol (CID 134387350) is [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol is COc1ccccc1COCCCOc1ccc([C@H]2[C@H](CO)CNC[C@@H]2OCc2cc(OC)c3cc#ccc3c2)cc1.
What is the InChIKey of [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
The InChIKey is DNKADCISIZWEAH-LCFCVFAESA-N. The full InChI is InChI=1S/C35H39NO6/c1-38-32-11-6-4-9-28(32)24-40-16-7-17-41-30-14-12-26(13-15-30)35-29(22-37)20-36-21-34(35)42-23-25-18-27-8-3-5-10-31(27)33(19-25)39-2/h4,6,8-15,18-19,29,34-37H,7,16-17,20-24H2,1-2H3/t29-,34-,35-/m0/s1.
What are the key properties of [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
[(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol has a molecular weight of 569.70 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-[(4-methoxy-6,7-didehydronaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 134387350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).