tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane

C34H50N8O3 — CID 155707998

IUPACtert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane
SMILESCC.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1N1CCN2C(C)CN(c3cc(=O)n(C)c4ncccc34)CC2C1
InChIInChI=1S/C32H44N8O3.C2H6/c1-22-16-24(36-10-12-37(13-11-36)31(42)43-32(3,4)5)18-34-29(22)38-14-15-40-23(2)19-39(21-25(40)20-38)27-17-28(41)35(6)30-26(27)8-7-9-33-30;1-2/h7-9,16-18,23,25H,10-15,19-21H2,1-6H3;1-2H3
InChIKeySQFOTMQAMUPKDK-UHFFFAOYSA-N
MW618.83 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane (PubChem CID 155707998) has the molecular formula C34H50N8O3 and a molecular weight of 618.83 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane
PubChem CID155707998
Molecular FormulaC34H50N8O3
Molecular Weight618.83 g/mol
Exact Mass618.40
IUPAC Nametert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane
SMILESCC.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1N1CCN2C(C)CN(c3cc(=O)n(C)c4ncccc34)CC2C1
InChIInChI=1S/C32H44N8O3.C2H6/c1-22-16-24(36-10-12-37(13-11-36)31(42)43-32(3,4)5)18-34-29(22)38-14-15-40-23(2)19-39(21-25(40)20-38)27-17-28(41)35(6)30-26(27)8-7-9-33-30;1-2/h7-9,16-18,23,25H,10-15,19-21H2,1-6H3;1-2H3
InChIKeySQFOTMQAMUPKDK-UHFFFAOYSA-N
XLogP4.12
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.83
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

(4S,9aR)-4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-N-(3,4,5-trifluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxamide
CID 155192125
tert-butyl 4-(1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-1-carboxylate
CID 150990896
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-(7-methylfuro[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 67125779
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168503568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane (CID 155707998) is tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane is CC.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1N1CCN2C(C)CN(c3cc(=O)n(C)c4ncccc34)CC2C1.
What is the InChIKey of tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane?
The InChIKey is SQFOTMQAMUPKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O3.C2H6/c1-22-16-24(36-10-12-37(13-11-36)31(42)43-32(3,4)5)18-34-29(22)38-14-15-40-23(2)19-39(21-25(40)20-38)27-17-28(41)35(6)30-26(27)8-7-9-33-30;1-2/h7-9,16-18,23,25H,10-15,19-21H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane has a molecular weight of 618.83 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 155707998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).