methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate

C17H21N5O3 — CID 124622664

IUPACmethyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)N2CCC[C@H]2Cn2ccnc2)n1
InChIInChI=1S/C17H21N5O3/c1-25-16(23)10-13-4-2-6-15(19-13)20-17(24)22-8-3-5-14(22)11-21-9-7-18-12-21/h2,4,6-7,9,12,14H,3,5,8,10-11H2,1H3,(H,19,20,24)/t14-/m0/s1
InChIKeyIGJQDZAEYWOJMJ-AWEZNQCLSA-N
MW343.39 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate

methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate (PubChem CID 124622664) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate
PubChem CID124622664
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)N2CCC[C@H]2Cn2ccnc2)n1
InChIInChI=1S/C17H21N5O3/c1-25-16(23)10-13-4-2-6-15(19-13)20-17(24)22-8-3-5-14(22)11-21-9-7-18-12-21/h2,4,6-7,9,12,14H,3,5,8,10-11H2,1H3,(H,19,20,24)/t14-/m0/s1
InChIKeyIGJQDZAEYWOJMJ-AWEZNQCLSA-N
XLogP1.69
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate (CID 124622664) is methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate is COC(=O)Cc1cccc(NC(=O)N2CCC[C@H]2Cn2ccnc2)n1.
What is the InChIKey of methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate?
The InChIKey is IGJQDZAEYWOJMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-16(23)10-13-4-2-6-15(19-13)20-17(24)22-8-3-5-14(22)11-21-9-7-18-12-21/h2,4,6-7,9,12,14H,3,5,8,10-11H2,1H3,(H,19,20,24)/t14-/m0/s1.
What are the key properties of methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate?
methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate has a molecular weight of 343.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate is sourced from PubChem (CID 124622664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).