2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one

C26H33NO3 — CID 147675125

IUPAC2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H33NO3/c1-3-4-26(28)19(2)21-7-11-24(12-8-21)30-25-15-16-27(17-25)22-9-13-23(14-10-22)29-18-20-5-6-20/h7-14,19-20,25H,3-6,15-18H2,1-2H3/t19?,25-/m1/s1
InChIKeyGNZZHSOMMWEHSN-OPEAARRCSA-N
MW407.55 g/mol
LogP5.61
Rot. Bonds10

About 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one

2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one (PubChem CID 147675125) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one.

Molecular Properties

Compound Name2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
PubChem CID147675125
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H33NO3/c1-3-4-26(28)19(2)21-7-11-24(12-8-21)30-25-15-16-27(17-25)22-9-13-23(14-10-22)29-18-20-5-6-20/h7-14,19-20,25H,3-6,15-18H2,1-2H3/t19?,25-/m1/s1
InChIKeyGNZZHSOMMWEHSN-OPEAARRCSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 159075656
2-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 123697575
2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 148908948
(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide
CID 118473422
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one
CID 153105171
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118473229
3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea
CID 118473253
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 118473455
tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid
CID 118461334
(3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
CID 162078923
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The IUPAC name of 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one (CID 147675125) is 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one.
What is the SMILES notation for 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The canonical SMILES for 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one is CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The InChIKey is GNZZHSOMMWEHSN-OPEAARRCSA-N. The full InChI is InChI=1S/C26H33NO3/c1-3-4-26(28)19(2)21-7-11-24(12-8-21)30-25-15-16-27(17-25)22-9-13-23(14-10-22)29-18-20-5-6-20/h7-14,19-20,25H,3-6,15-18H2,1-2H3/t19?,25-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one has a molecular weight of 407.55 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one is sourced from PubChem (CID 147675125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).