6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C30H37N3O4 — CID 167170788

IUPAC6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOCCOc1cccc(C2CCN(CCn3ccc(C)c3)C[C@H]2COc2ccc3c(c2)C(=O)NC3)c1
InChIInChI=1S/C30H37N3O4/c1-22-8-10-32(19-22)12-13-33-11-9-28(23-4-3-5-26(16-23)36-15-14-35-2)25(20-33)21-37-27-7-6-24-18-31-30(34)29(24)17-27/h3-8,10,16-17,19,25,28H,9,11-15,18,20-21H2,1-2H3,(H,31,34)/t25-,28?/m0/s1
InChIKeyYATFYVZKULUNEQ-ALLRNTDFSA-N
MW503.64 g/mol
LogP4.25
Rot. Bonds11

About 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 167170788) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID167170788
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOCCOc1cccc(C2CCN(CCn3ccc(C)c3)C[C@H]2COc2ccc3c(c2)C(=O)NC3)c1
InChIInChI=1S/C30H37N3O4/c1-22-8-10-32(19-22)12-13-33-11-9-28(23-4-3-5-26(16-23)36-15-14-35-2)25(20-33)21-37-27-7-6-24-18-31-30(34)29(24)17-27/h3-8,10,16-17,19,25,28H,9,11-15,18,20-21H2,1-2H3,(H,31,34)/t25-,28?/m0/s1
InChIKeyYATFYVZKULUNEQ-ALLRNTDFSA-N
XLogP4.25
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
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 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 167170788) is 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COCCOc1cccc(C2CCN(CCn3ccc(C)c3)C[C@H]2COc2ccc3c(c2)C(=O)NC3)c1.
What is the InChIKey of 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is YATFYVZKULUNEQ-ALLRNTDFSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-22-8-10-32(19-22)12-13-33-11-9-28(23-4-3-5-26(16-23)36-15-14-35-2)25(20-33)21-37-27-7-6-24-18-31-30(34)29(24)17-27/h3-8,10,16-17,19,25,28H,9,11-15,18,20-21H2,1-2H3,(H,31,34)/t25-,28?/m0/s1.
What are the key properties of 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 503.64 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-4-[3-(2-methoxyethoxy)phenyl]-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167170788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).