2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline

C29H40N6 — CID 160994669

IUPAC2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
SMILESC=C1N(Cc2cnc(N3C4CCCC3CC4)cn2)CCN1C[C@H](C)CN1CCc2ccccc2C1
InChIInChI=1S/C29H40N6/c1-22(18-32-13-12-24-6-3-4-7-25(24)20-32)19-33-14-15-34(23(33)2)21-26-16-31-29(17-30-26)35-27-8-5-9-28(35)11-10-27/h3-4,6-7,16-17,22,27-28H,2,5,8-15,18-21H2,1H3/t22-,27?,28?/m1/s1
InChIKeyTVBUYCZCRHSCJI-BQEUZBSESA-N
MW472.68 g/mol
LogP4.28
Rot. Bonds7

About 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline

2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 160994669) has the molecular formula C29H40N6 and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
PubChem CID160994669
Molecular FormulaC29H40N6
Molecular Weight472.68 g/mol
Exact Mass472.33
IUPAC Name2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
SMILESC=C1N(Cc2cnc(N3C4CCCC3CC4)cn2)CCN1C[C@H](C)CN1CCc2ccccc2C1
InChIInChI=1S/C29H40N6/c1-22(18-32-13-12-24-6-3-4-7-25(24)20-32)19-33-14-15-34(23(33)2)21-26-16-31-29(17-30-26)35-27-8-5-9-28(35)11-10-27/h3-4,6-7,16-17,22,27-28H,2,5,8-15,18-21H2,1H3/t22-,27?,28?/m1/s1
InChIKeyTVBUYCZCRHSCJI-BQEUZBSESA-N
XLogP4.28
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 46891589
1-[[5-(4-acetylpiperazin-1-yl)pyrazin-2-yl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 155464093
3-[4-(3,4-Dimethylbenzyl)piperazin-1-yl]-2,5-dimethylpyrazine
CID 50982987
2-(1-Benzylpyrrolidin-2-yl)-3-(2-propan-2-ylimidazol-1-yl)pyrazine
CID 110255227
2-(o-Tolyl)-6-[4-(4-pyridyl)piperazin-1-yl]pyrazine
CID 6482897
3-Benzyl-6-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]pyrido[2,3-e]pyrazine
CID 388449
6-(3,4-dihydro-2(1H)-isoquinolinyl)-2-pyrazinecarbonitrile
CID 3645033
(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72870641
N,N-dimethyl-3-{2-[1-(5,6,7,8-tetrahydro-2-quinolinyl)-4-piperidinyl]-1H-imidazol-1-yl}-1-propanamine
CID 72894013
2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
CID 74231985
6-(4-Benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)pyrazine-2-carbonitrile
CID 126838530
1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline
CID 164641461

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline (CID 160994669) is 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline is C=C1N(Cc2cnc(N3C4CCCC3CC4)cn2)CCN1C[C@H](C)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is TVBUYCZCRHSCJI-BQEUZBSESA-N. The full InChI is InChI=1S/C29H40N6/c1-22(18-32-13-12-24-6-3-4-7-25(24)20-32)19-33-14-15-34(23(33)2)21-26-16-31-29(17-30-26)35-27-8-5-9-28(35)11-10-27/h3-4,6-7,16-17,22,27-28H,2,5,8-15,18-21H2,1H3/t22-,27?,28?/m1/s1.
What are the key properties of 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 472.68 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[3-[[5-(8-azabicyclo[3.2.1]octan-8-yl)pyrazin-2-yl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 160994669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).