N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

C29H40N2O6 — CID 90159878

IUPACN-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
SMILESCOCCOc1ccc(C(O)[C@@H](CN2CCCC2)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H40N2O6/c1-35-19-20-37-25-15-11-23(12-16-25)29(34)26(21-31-17-5-6-18-31)30-28(33)8-4-3-7-27(32)22-9-13-24(36-2)14-10-22/h9-16,26,29,34H,3-8,17-21H2,1-2H3,(H,30,33)/t26-,29?/m1/s1
InChIKeyXCLULPLRHHDODZ-QZWVJJBASA-N
MW512.65 g/mol
LogP3.78
Rot. Bonds16

About N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (PubChem CID 90159878) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
PubChem CID90159878
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC NameN-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
SMILESCOCCOc1ccc(C(O)[C@@H](CN2CCCC2)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H40N2O6/c1-35-19-20-37-25-15-11-23(12-16-25)29(34)26(21-31-17-5-6-18-31)30-28(33)8-4-3-7-27(32)22-9-13-24(36-2)14-10-22/h9-16,26,29,34H,3-8,17-21H2,1-2H3,(H,30,33)/t26-,29?/m1/s1
InChIKeyXCLULPLRHHDODZ-QZWVJJBASA-N
XLogP3.78
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.78
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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Related Compounds

N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
N-[(1R,2R)-1-hydroxy-1-[4-(2-methoxyethyl)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methoxyphenyl)-5-oxopentanamide
CID 59530910
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[(1R)-1-hydroxy-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 118983873
6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one
CID 90893501
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[(1R,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59530862
N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369167
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluoropiperidin-1-yl)-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 59530662
N-[5-(4-butoxyphenyl)-1-pyrrolidin-1-ylpentan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369429

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
The IUPAC name of N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (CID 90159878) is N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
The canonical SMILES for N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is COCCOc1ccc(C(O)[C@@H](CN2CCCC2)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
The InChIKey is XCLULPLRHHDODZ-QZWVJJBASA-N. The full InChI is InChI=1S/C29H40N2O6/c1-35-19-20-37-25-15-11-23(12-16-25)29(34)26(21-31-17-5-6-18-31)30-28(33)8-4-3-7-27(32)22-9-13-24(36-2)14-10-22/h9-16,26,29,34H,3-8,17-21H2,1-2H3,(H,30,33)/t26-,29?/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide has a molecular weight of 512.65 g/mol, XLogP of 3.78, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is sourced from PubChem (CID 90159878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).