7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine

C20H22N4O — CID 164913253

IUPAC7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)COCC4)nc12
InChIInChI=1S/C20H22N4O/c1-12-9-22-20-19(12)24-18(10-23-20)14-7-13-4-6-25-11-16(13)15(8-14)17-3-2-5-21-17/h7-10,17,21H,2-6,11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyNMMFFSHLGMPAFR-KRWDZBQOSA-N
MW334.42 g/mol
LogP3.43
Rot. Bonds2

About 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine

7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 164913253) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID164913253
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)COCC4)nc12
InChIInChI=1S/C20H22N4O/c1-12-9-22-20-19(12)24-18(10-23-20)14-7-13-4-6-25-11-16(13)15(8-14)17-3-2-5-21-17/h7-10,17,21H,2-6,11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyNMMFFSHLGMPAFR-KRWDZBQOSA-N
XLogP3.43
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine
CID 164912704
(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
CID 170022165
[6-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170020169
1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile
CID 171606427
3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine
CID 177072471
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 164913166
3-(5-fluoro-2-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine
CID 170012166
5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
CID 170022243
1-[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 168973077
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-ylquinoline
CID 170022006
cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170014331
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
CID 170022507

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 164913253) is 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)COCC4)nc12.
What is the InChIKey of 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is NMMFFSHLGMPAFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O/c1-12-9-22-20-19(12)24-18(10-23-20)14-7-13-4-6-25-11-16(13)15(8-14)17-3-2-5-21-17/h7-10,17,21H,2-6,11H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine?
7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 334.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 164913253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).