[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone

C24H27N5O3 — CID 124760672

IUPAC[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCO[C@@H]1CCN(c2ccc(C(=O)N3CC(n4cc(COc5ccccc5)nn4)C3)cc2)C1
InChIInChI=1S/C24H27N5O3/c1-31-23-11-12-27(16-23)20-9-7-18(8-10-20)24(30)28-14-21(15-28)29-13-19(25-26-29)17-32-22-5-3-2-4-6-22/h2-10,13,21,23H,11-12,14-17H2,1H3/t23-/m1/s1
InChIKeyOTYFDUCXWCGQPT-HSZRJFAPSA-N
MW433.51 g/mol
LogP2.78
Rot. Bonds7

About [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone

[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone (PubChem CID 124760672) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
PubChem CID124760672
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCO[C@@H]1CCN(c2ccc(C(=O)N3CC(n4cc(COc5ccccc5)nn4)C3)cc2)C1
InChIInChI=1S/C24H27N5O3/c1-31-23-11-12-27(16-23)20-9-7-18(8-10-20)24(30)28-14-21(15-28)29-13-19(25-26-29)17-32-22-5-3-2-4-6-22/h2-10,13,21,23H,11-12,14-17H2,1H3/t23-/m1/s1
InChIKeyOTYFDUCXWCGQPT-HSZRJFAPSA-N
XLogP2.78
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
CID 124761344
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
3-azabicyclo[3.2.2]nonan-3-yl-[4-(3-phenylmethoxypyrrolidin-1-yl)phenyl]methanone
CID 24957914
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
CID 124850749
1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
CID 91629969
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 99874418
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
N-[(2-methoxyphenyl)methyl]-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 91813629
4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole
CID 91629975

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone (CID 124760672) is [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone is CO[C@@H]1CCN(c2ccc(C(=O)N3CC(n4cc(COc5ccccc5)nn4)C3)cc2)C1.
What is the InChIKey of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The InChIKey is OTYFDUCXWCGQPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-31-23-11-12-27(16-23)20-9-7-18(8-10-20)24(30)28-14-21(15-28)29-13-19(25-26-29)17-32-22-5-3-2-4-6-22/h2-10,13,21,23H,11-12,14-17H2,1H3/t23-/m1/s1.
What are the key properties of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 124760672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).