[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

C32H37N7O3 — CID 175773703

IUPAC[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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N4CCN(C(=O)C(C)(C)OC(N)=O)CC4)ccc3CN21
InChIInChI=1S/C32H37N7O3/c1-21-18-38(28-9-7-22(17-33)29-27(28)5-4-10-35-29)20-26-16-24-15-25(8-6-23(24)19-39(21)26)36-11-13-37(14-12-36)30(40)32(2,3)42-31(34)41/h4-10,15,21,26H,11-14,16,18-20H2,1-3H3,(H2,34,41)/t21-,26+/m1/s1
InChIKeyBPZPAQBKRWCLRF-RLWLMLJZSA-N
MW567.69 g/mol
LogP3.26
Rot. Bonds4

About [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

[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 (PubChem CID 175773703) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175773703
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC Name[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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N4CCN(C(=O)C(C)(C)OC(N)=O)CC4)ccc3CN21
InChIInChI=1S/C32H37N7O3/c1-21-18-38(28-9-7-22(17-33)29-27(28)5-4-10-35-29)20-26-16-24-15-25(8-6-23(24)19-39(21)26)36-11-13-37(14-12-36)30(40)32(2,3)42-31(34)41/h4-10,15,21,26H,11-14,16,18-20H2,1-3H3,(H2,34,41)/t21-,26+/m1/s1
InChIKeyBPZPAQBKRWCLRF-RLWLMLJZSA-N
XLogP3.26
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

5-[(4R,11aS)-9-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 164578520
5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167286963
[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid
CID 175773791
5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167287108
(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-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
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
5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155708046
5-[(4R,10bS)-8-[(6R)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271590
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N4CCN(C(=O)C(C)(C)OC(N)=O)CC4)ccc3CN21.
What is the InChIKey of [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?
The InChIKey is BPZPAQBKRWCLRF-RLWLMLJZSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-21-18-38(28-9-7-22(17-33)29-27(28)5-4-10-35-29)20-26-16-24-15-25(8-6-23(24)19-39(21)26)36-11-13-37(14-12-36)30(40)32(2,3)42-31(34)41/h4-10,15,21,26H,11-14,16,18-20H2,1-3H3,(H2,34,41)/t21-,26+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 567.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175773703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).