(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

C29H34N2O3 — CID 58760092

IUPAC(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCOc1cccc2ccc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIInChI=1S/C29H34N2O3/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3/t20-,23-,24-/m0/s1
InChIKeyGXYLYZLWZZBREO-OYDLWJJNSA-N
MW458.60 g/mol
LogP5.65
Rot. Bonds7

About (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 58760092) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
PubChem CID58760092
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCOc1cccc2ccc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIInChI=1S/C29H34N2O3/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3/t20-,23-,24-/m0/s1
InChIKeyGXYLYZLWZZBREO-OYDLWJJNSA-N
XLogP5.65
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 58760092) is (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is COc1cccc2ccc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12.
What is the InChIKey of (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The InChIKey is GXYLYZLWZZBREO-OYDLWJJNSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3/t20-,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 458.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 58760092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).