N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine

C27H34N6O — CID 10766318

IUPACN-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
SMILESCOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H34N6O/c1-34-18-27(21-6-3-2-4-7-21)31-23-11-14-32(15-12-23)13-5-8-22-17-28-26-10-9-24(16-25(22)26)33-19-29-30-20-33/h2-4,6-7,9-10,16-17,19-20,23,27-28,31H,5,8,11-15,18H2,1H3/t27-/m0/s1
InChIKeyORVWUZVNKPDYHT-MHZLTWQESA-N
MW458.61 g/mol
LogP4.12
Rot. Bonds10

About N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine

N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine (PubChem CID 10766318) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
PubChem CID10766318
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC NameN-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
SMILESCOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H34N6O/c1-34-18-27(21-6-3-2-4-7-21)31-23-11-14-32(15-12-23)13-5-8-22-17-28-26-10-9-24(16-25(22)26)33-19-29-30-20-33/h2-4,6-7,9-10,16-17,19-20,23,27-28,31H,5,8,11-15,18H2,1H3/t27-/m0/s1
InChIKeyORVWUZVNKPDYHT-MHZLTWQESA-N
XLogP4.12
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
The IUPAC name of N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine (CID 10766318) is N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine.
What is the SMILES notation for N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
The canonical SMILES for N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine is COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
The InChIKey is ORVWUZVNKPDYHT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N6O/c1-34-18-27(21-6-3-2-4-7-21)31-23-11-14-32(15-12-23)13-5-8-22-17-28-26-10-9-24(16-25(22)26)33-19-29-30-20-33/h2-4,6-7,9-10,16-17,19-20,23,27-28,31H,5,8,11-15,18H2,1H3/t27-/m0/s1.
What are the key properties of N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine has a molecular weight of 458.61 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methoxy-1-phenylethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine is sourced from PubChem (CID 10766318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).