5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

C25H29N7O2 — CID 118952976

IUPAC5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESCCCc1c(C(N)=O)nc2cccc(CC)c2c1OC[C@H]1CCCN1c1ccnc2ncnn12
InChIInChI=1S/C25H29N7O2/c1-3-7-18-22(24(26)33)30-19-10-5-8-16(4-2)21(19)23(18)34-14-17-9-6-13-31(17)20-11-12-27-25-28-15-29-32(20)25/h5,8,10-12,15,17H,3-4,6-7,9,13-14H2,1-2H3,(H2,26,33)/t17-/m1/s1
InChIKeyWQKKMRNNWDIROF-QGZVFWFLSA-N
MW459.55 g/mol
LogP3.33
Rot. Bonds8

About 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (PubChem CID 118952976) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
PubChem CID118952976
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESCCCc1c(C(N)=O)nc2cccc(CC)c2c1OC[C@H]1CCCN1c1ccnc2ncnn12
InChIInChI=1S/C25H29N7O2/c1-3-7-18-22(24(26)33)30-19-10-5-8-16(4-2)21(19)23(18)34-14-17-9-6-13-31(17)20-11-12-27-25-28-15-29-32(20)25/h5,8,10-12,15,17H,3-4,6-7,9,13-14H2,1-2H3,(H2,26,33)/t17-/m1/s1
InChIKeyWQKKMRNNWDIROF-QGZVFWFLSA-N
XLogP3.33
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl pyridine-3-carboxylate
CID 58514351
[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 66995898
N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
CID 58514434
4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 58514393
[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
CID 118952960
7-[(2R)-2-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 58514385
3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine
CID 58514373
2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid
CID 118952958
2-methyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166260444
2-methyl-7-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166303847
[(2S)-1-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 95296940
2-[(R)-methoxy-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid
CID 118952955

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The IUPAC name of 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (CID 118952976) is 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.
What is the SMILES notation for 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The canonical SMILES for 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is CCCc1c(C(N)=O)nc2cccc(CC)c2c1OC[C@H]1CCCN1c1ccnc2ncnn12.
What is the InChIKey of 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The InChIKey is WQKKMRNNWDIROF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-3-7-18-22(24(26)33)30-19-10-5-8-16(4-2)21(19)23(18)34-14-17-9-6-13-31(17)20-11-12-27-25-28-15-29-32(20)25/h5,8,10-12,15,17H,3-4,6-7,9,13-14H2,1-2H3,(H2,26,33)/t17-/m1/s1.
What are the key properties of 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-propyl-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is sourced from PubChem (CID 118952976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).