tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H40N6O2 — CID 155206131

IUPACtert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)CCN21
InChIInChI=1S/C33H40N6O2/c1-23-18-38(30-10-9-26(17-34)31-29(30)6-5-12-35-31)22-28-21-36(14-15-39(23)28)19-24-7-8-25-11-13-37(20-27(25)16-24)32(40)41-33(2,3)4/h5-10,12,16,23,28H,11,13-15,18-22H2,1-4H3/t23-,28+/m1/s1
InChIKeyPRLQTEYEJYBLIC-LXFBAYGMSA-N
MW552.72 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155206131) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155206131
Molecular FormulaC33H40N6O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Nametert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)CCN21
InChIInChI=1S/C33H40N6O2/c1-23-18-38(30-10-9-26(17-34)31-29(30)6-5-12-35-31)22-28-21-36(14-15-39(23)28)19-24-7-8-25-11-13-37(20-27(25)16-24)32(40)41-33(2,3)4/h5-10,12,16,23,28H,11,13-15,18-22H2,1-4H3/t23-,28+/m1/s1
InChIKeyPRLQTEYEJYBLIC-LXFBAYGMSA-N
XLogP4.79
TPSA75.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate
CID 167686151
5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206158
5-[8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 170037117
5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 166009313
[1-[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-9-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175773703
5-[4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206000
5-[(4R,9aS)-4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155191958
[4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid
CID 167337676
tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 146271487
tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162714951
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155206131) is tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)CCN21.
What is the InChIKey of tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PRLQTEYEJYBLIC-LXFBAYGMSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-23-18-38(30-10-9-26(17-34)31-29(30)6-5-12-35-31)22-28-21-36(14-15-39(23)28)19-24-7-8-25-11-13-37(20-27(25)16-24)32(40)41-33(2,3)4/h5-10,12,16,23,28H,11,13-15,18-22H2,1-4H3/t23-,28+/m1/s1.
What are the key properties of tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155206131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).