[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone

C27H27N5O2 — CID 124999504

IUPAC[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cccc(-c3cncn3C)n2)ccn1
InChIInChI=1S/C27H27N5O2/c1-31-18-28-17-25(31)23-9-5-8-22(30-23)24-10-6-14-32(24)27(33)20-12-13-29-21(16-20)15-19-7-3-4-11-26(19)34-2/h3-5,7-9,11-13,16-18,24H,6,10,14-15H2,1-2H3/t24-/m0/s1
InChIKeyRPGVPCRVUBZWOV-DEOSSOPVSA-N
MW453.55 g/mol
LogP4.45
Rot. Bonds6

About [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone

[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 124999504) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID124999504
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cccc(-c3cncn3C)n2)ccn1
InChIInChI=1S/C27H27N5O2/c1-31-18-28-17-25(31)23-9-5-8-22(30-23)24-10-6-14-32(24)27(33)20-12-13-29-21(16-20)15-19-7-3-4-11-26(19)34-2/h3-5,7-9,11-13,16-18,24H,6,10,14-15H2,1-2H3/t24-/m0/s1
InChIKeyRPGVPCRVUBZWOV-DEOSSOPVSA-N
XLogP4.45
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[2-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 155986971
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2R)-2-[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 124985520
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(3S)-3-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 124980585
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[3-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110152298
2-[(2-methoxyphenyl)methyl]-6-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95817922
[2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110254527
[(2S)-2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95818042
[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
CID 129455103
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182996
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 51100049
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
CID 129453310
[4-[6-[(2-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808984

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 124999504) is [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone is COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cccc(-c3cncn3C)n2)ccn1.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is RPGVPCRVUBZWOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-31-18-28-17-25(31)23-9-5-8-22(30-23)24-10-6-14-32(24)27(33)20-12-13-29-21(16-20)15-19-7-3-4-11-26(19)34-2/h3-5,7-9,11-13,16-18,24H,6,10,14-15H2,1-2H3/t24-/m0/s1.
What are the key properties of [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124999504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).