3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol

C26H28ClNO2 — CID 45102009

IUPAC3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
SMILESCOc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl
InChIInChI=1S/C26H28ClNO2/c1-30-25-10-8-21-18-22(7-9-23(21)26(25)27)24(29)13-16-28-14-11-20(12-15-28)17-19-5-3-2-4-6-19/h2-11,18,24,29H,12-17H2,1H3
InChIKeyJYIMWQCCVNSNJW-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.80
Rot. Bonds7

About 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol

3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol (PubChem CID 45102009) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
PubChem CID45102009
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
SMILESCOc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl
InChIInChI=1S/C26H28ClNO2/c1-30-25-10-8-21-18-22(7-9-23(21)26(25)27)24(29)13-16-28-14-11-20(12-15-28)17-19-5-3-2-4-6-19/h2-11,18,24,29H,12-17H2,1H3
InChIKeyJYIMWQCCVNSNJW-UHFFFAOYSA-N
XLogP5.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol?
The IUPAC name of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol (CID 45102009) is 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol.
What is the SMILES notation for 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol?
The canonical SMILES for 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol is COc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl.
What is the InChIKey of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol?
The InChIKey is JYIMWQCCVNSNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-30-25-10-8-21-18-22(7-9-23(21)26(25)27)24(29)13-16-28-14-11-20(12-15-28)17-19-5-3-2-4-6-19/h2-11,18,24,29H,12-17H2,1H3.
What are the key properties of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol?
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol has a molecular weight of 421.97 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol is sourced from PubChem (CID 45102009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).